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Also known as: Ssr 125543, Ssr125543, Ssr-125543, 752253-39-7, Nbi-74788, Crinecerfont [usan]

Molecular Formula

C₂₇H₂₈ClFN₂OS

Molecular Weight

483.0 g/mol

InChI Key

IEAKXXNRGSLYTQ-DEOSSOPVSA-N

FDA UNII

MFT24BX55I

1 2D Structure

Crinecerfont

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

2.1.2 InChI

InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1

2.1.3 InChI Key

IEAKXXNRGSLYTQ-DEOSSOPVSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=C(C=C(C(=C4)C)OC)Cl)F

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=C(C=C(C(=C4)C)OC)Cl)F

2.2 Other Identifiers

2.2.1 UNII

MFT24BX55I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(2-chloro-4-methoxy-5-methylphenyl)-n-((1s)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl)-5-methyl-n-prop-2-ynyl-1,3-thiazol-2-amine

2. Nbi 74788

3. Nbi-74788

2.3.2 Depositor-Supplied Synonyms

1. Ssr 125543

2. Ssr125543

3. Ssr-125543

4. 752253-39-7

5. Nbi-74788

6. Crinecerfont [usan]

7. 4-(2-chloro-4-methoxy-5-methylphenyl)-n-[(1s)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-n-prop-2-ynyl-1,3-thiazol-2-amine

8. Mft24bx55i

9. 06-rori

10. Chembl291657

11. Chebi:34969

12. Ssr125543a

13. 752253-39-7 (free Base)

14. Chembl1628268

15. (s)-4-(2-chloro-4-methoxy-5-methylphenyl)-n-(2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl)-5-methyl-n-(prop-2-yn-1-yl)thiazol-2-amine

16. Sr-125543a

17. Crinecerfont [inn]

18. Unii-mft24bx55i

19. Gtpl3533

20. Schembl5453205

21. Dtxsid10996687

22. Ssr-125543a

23. Zinc1550164

24. Bdbm50144192

25. Bdbm50348828

26. Pdsp1_000883

27. Pdsp2_000869

28. Who 10958

29. Ncgc00386642-01

30. Hy-106203

31. Cs-0025238

32. Q27088874

33. [4-(4-bromo-phenyl)-5,6-dimethyl-pyrimidin-2-yl]-dicyclopropylmethyl-propyl-amine

34. 2-thiazolamine, 4-(2-chloro-4-methoxy-5-methylphenyl)-n-((1s)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl)-5-methyl-n-2-propynyl-

35. 2-thiazolamine, 4-(2-chloro-4-methoxy-5-methylphenyl)-n-[(1s)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-n-2-propyn-1-yl

36. 4-(2-chloro-4-methoxy-5-methylphenyl)-n-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-n-(prop-2-yn-1-yl)-1,3-thiazol-2-amine

2.4 Create Date

2005-10-11

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈ClFN₂OS
Molecular Weight	483.0 g/mol
XLogP3	8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	482.1594906 g/mol
Monoisotopic Mass	482.1594906 g/mol
Topological Polar Surface Area	53.6 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	699
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1