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Also known as: Unii-49958o183z, Sf0166, 1621332-91-9, 49958o183z, (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(oxo-2-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate, Schembl15914336

Molecular Formula

C₂₃H₂₇F₂N₅O₄

Molecular Weight

475.5 g/mol

InChI Key

IGUVQCZYMKVWFL-SFHVURJKSA-N

FDA UNII

49958O183Z

1 2D Structure

Nesvategrast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[6-(difluoromethoxy)pyridin-3-yl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

2.1.2 InChI

InChI=1S/C23H27F2N5O4/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32)/t18-/m0/s1

2.1.3 InChI Key

IGUVQCZYMKVWFL-SFHVURJKSA-N

2.1.4 Canonical SMILES

C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CN=C(C=C4)OC(F)F

2.1.5 Isomeric SMILES

C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)[C@@H](CC(=O)O)C4=CN=C(C=C4)OC(F)F

2.2 Other Identifiers

2.2.1 UNII

49958O183Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Unii-49958o183z

2. Sf0166

3. 1621332-91-9

4. 49958o183z

5. (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(oxo-2-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate

6. Schembl15914336

7. Iguvqczymkvwfl-sfhvurjksa-n

8. Bdbm606864

9. Glxc-15073

10. Us11685738, Compound A1

11. Ot-166

12. Hy-117133

13. Cs-0063976

14. (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic Acid

2.3.2 Other Synonyms

1. Sf0166

2.4 Create Date

2014-08-18

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇F₂N₅O₄
Molecular Weight	475.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	108
Heavy Atom Count	34
Formal Charge	0
Complexity	702
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