5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C23H20F2N8O3S — CID 164593700

IUPAC5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c([C@@H]2CCc3c(-c4n[nH]c(C)n4)ncn3C2)c1F
InChIInChI=1S/C23H20F2N8O3S/c1-12-29-22(31-30-12)21-17-6-3-14(10-33(17)11-28-21)19-15(24)4-5-16(20(19)25)32-37(34,35)18-7-13(8-26)9-27-23(18)36-2/h4-5,7,9,11,14,32H,3,6,10H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyNFOITHNZQMXBGM-CQSZACIVSA-N
MW526.53 g/mol
LogP3.06
Rot. Bonds6

About 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164593700) has the molecular formula C23H20F2N8O3S and a molecular weight of 526.53 g/mol. Its IUPAC name is 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164593700
Molecular FormulaC23H20F2N8O3S
Molecular Weight526.53 g/mol
Exact Mass526.13
IUPAC Name5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c([C@@H]2CCc3c(-c4n[nH]c(C)n4)ncn3C2)c1F
InChIInChI=1S/C23H20F2N8O3S/c1-12-29-22(31-30-12)21-17-6-3-14(10-33(17)11-28-21)19-15(24)4-5-16(20(19)25)32-37(34,35)18-7-13(8-26)9-27-23(18)36-2/h4-5,7,9,11,14,32H,3,6,10H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyNFOITHNZQMXBGM-CQSZACIVSA-N
XLogP3.06
TPSA151.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 164593700) is 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c([C@@H]2CCc3c(-c4n[nH]c(C)n4)ncn3C2)c1F.
What is the InChIKey of 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is NFOITHNZQMXBGM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F2N8O3S/c1-12-29-22(31-30-12)21-17-6-3-14(10-33(17)11-28-21)19-15(24)4-5-16(20(19)25)32-37(34,35)18-7-13(8-26)9-27-23(18)36-2/h4-5,7,9,11,14,32H,3,6,10H2,1-2H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 526.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2,4-difluoro-3-[(6S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164593700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).