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Also known as: 1802425-99-5, Milvexian [usan], Bms-986177, Jnj-70033093, 0w79ndq608, Milvexian (usan)

Molecular Formula

C₂₈H₂₃Cl₂F₂N₉O₂

Molecular Weight

626.4 g/mol

InChI Key

FSWFYCYPTDLKON-CMJOXMDJSA-N

FDA UNII

0W79NDQ608

Milvexian is under investigation in clinical trial NCT03766581 (A Study on BMS-986177 for the Prevention of a Stroke in Patients Receiving Aspirin and Clopidogrel).

1 2D Structure

Milvexian

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

2.1.2 InChI

InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1

2.1.3 InChI Key

FSWFYCYPTDLKON-CMJOXMDJSA-N

2.1.4 Canonical SMILES

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

2.1.5 Isomeric SMILES

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

2.2 Other Identifiers

2.2.1 UNII

0W79NDQ608

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (9r,13s)-13-(4-(5-chloro-2-(4-chlorotriazol-1-yl)phenyl)-6-oxopyrimidin-1-yl)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo(12.3.1.02,6)octadeca-1(18),2(6),4,14,16-pentaen-8-one

2. Bms-986177

3. Jnj-70033093

2.3.2 Depositor-Supplied Synonyms

1. 1802425-99-5

2. Milvexian [usan]

3. Bms-986177

4. Jnj-70033093

5. 0w79ndq608

6. Milvexian (usan)

7. Bms 986177

8. (5r,9s)-9-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxopyrimidin-1(6h)-yl)-21-(difluoromethyl)-5-methyl-21h-3-aza-1(4,2)-pyridina-2(5,4)-pyrazolacyclonaphan-4-one

9. (9r,13s)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

10. Milvexian [inn]

11. Unii-0w79ndq608

12. Chembl4112929

13. Schembl16982989

14. Gtpl11754

15. Ex-a6455

16. Bms986177

17. Who 11401

18. Jnj70033093

19. Compound 17 [pmid: 34494428]

20. Ac-36903

21. Hy-125856

22. Cs-0101887

23. D11802

24. (6r,10s)-10-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6h)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6h)-one

25. (9r,13s)-13-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

26. 11,15-metheno-15h-pyrazolo(4,3-b)(1,7)diazacyclotetradecin-5(6h)-one, 10-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxo-1(6h)-pyrimidinyl)-1-(difluoromethyl)-1,4,7,8,9,10-hexahydro-6-methyl-, (6r,10s)-

27. 11,15-metheno-15h-pyrazolo(4,3-b)(1,7)diazacyclotetradecin-5(6h)-one, 10-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxo-1(6h)-pyrimidinyl)-1-(difluoromethyl)-1,4,7,8,9,10-hexahydro-6-methyl-, (6r,10s)-2

28. Bms-986177; (6r,10s)-10-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6h)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6h)-one

29. Yxg

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₃Cl₂F₂N₉O₂
Molecular Weight	626.4 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	625.1319827 g/mol
Monoisotopic Mass	625.1319827 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1