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Chemistry

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Also known as: Sebetralstat [inn], Kvd900, Sebetralstat [usan], O5zd2tu2b7, Kvd-900, 1933514-13-6

Molecular Formula

C₂₆H₂₆FN₅O₄

Molecular Weight

491.5 g/mol

InChI Key

KGMPDQIYDKKXRD-UHFFFAOYSA-N

FDA UNII

O5ZD2TU2B7

1 2D Structure

Sebetralstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

2.1.2 InChI

InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)

2.1.3 InChI Key

KGMPDQIYDKKXRD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCC1=NN(C=C1C(=O)NCC2=NC=CC(=C2F)OC)CC3=CC=C(C=C3)CN4C=CC=CC4=O

2.2 Other Identifiers

2.2.1 UNII

O5ZD2TU2B7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sebetralstat [inn]

2. Kvd900

3. Sebetralstat [usan]

4. O5zd2tu2b7

5. Kvd-900

6. 1933514-13-6

7. Unii-o5zd2tu2b7

8. Schembl17785421

9. Bdbm408717

10. Glxc-25706

11. Ex-a6252

12. Us10364238, Example 41

13. Who 11529

14. Hy-132830

15. Cs-0204137

16. 1h-pyrazole-4-carboxamide, N-((3-fluoro-4-methoxy-2-pyridinyl)methyl)-3-(methoxymethyl)-1-((4-((2-oxo-1(2h)-pyridinyl)methyl)phenyl)methyl)-

17. 1h-pyrazole-4-carboxamide, N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-methoxymethyl)-1-[[4-[(2-oxo-1(2h)-pyridinyl)methyl]phenyl]methyl]-

18. N-((3-fluoro-4-methoxy-2-pyridinyl)methyl)-3-(methoxymethyl)-1-((4-((2-oxo-1(2h)-pyridinyl)methyl)phenyl)methyl)-1h-pyrazole-4-carboxamide

19. N-((3-fluoro-4-methoxypyridin-2-yl) Methyl)-3-(methoxymethyl)-1-((4-((2-oxo-1,2-dihydropyridin-1-yl) Methyl)phenyl)methyl)-1h-pyrazole-4-carboxamide

20. N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-({4-[(2-oxopyridin- 1-yl)methyl]phenyl}methyl)pyrazole-4-carboxamide

21. N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-({4-[(2-oxopyridin-1(2h)-yl)methyl]phenyl}methyl)-1h-pyrazol-4-carboxamide

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆FN₅O₄
Molecular Weight	491.5 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	491.19688249 g/mol
Monoisotopic Mass	491.19688249 g/mol
Topological Polar Surface Area	98.6 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	803
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1