5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C27H21F2N7O3S — CID 164594057

IUPAC5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5c([nH]4)CCCC5)ncn3c2)c1F
InChIInChI=1S/C27H21F2N7O3S/c1-39-27-22(10-15(11-30)12-31-27)40(37,38)35-20-8-7-17(28)23(24(20)29)16-6-9-21-25(32-14-36(21)13-16)26-33-18-4-2-3-5-19(18)34-26/h6-10,12-14,35H,2-5H2,1H3,(H,33,34)
InChIKeySHLQSDGVQCNWAV-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.62
Rot. Bonds6

About 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164594057) has the molecular formula C27H21F2N7O3S and a molecular weight of 561.57 g/mol. Its IUPAC name is 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164594057
Molecular FormulaC27H21F2N7O3S
Molecular Weight561.57 g/mol
Exact Mass561.14
IUPAC Name5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5c([nH]4)CCCC5)ncn3c2)c1F
InChIInChI=1S/C27H21F2N7O3S/c1-39-27-22(10-15(11-30)12-31-27)40(37,38)35-20-8-7-17(28)23(24(20)29)16-6-9-21-25(32-14-36(21)13-16)26-33-18-4-2-3-5-19(18)34-26/h6-10,12-14,35H,2-5H2,1H3,(H,33,34)
InChIKeySHLQSDGVQCNWAV-UHFFFAOYSA-N
XLogP4.62
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 164594057) is 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5c([nH]4)CCCC5)ncn3c2)c1F.
What is the InChIKey of 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is SHLQSDGVQCNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O3S/c1-39-27-22(10-15(11-30)12-31-27)40(37,38)35-20-8-7-17(28)23(24(20)29)16-6-9-21-25(32-14-36(21)13-16)26-33-18-4-2-3-5-19(18)34-26/h6-10,12-14,35H,2-5H2,1H3,(H,33,34).
What are the key properties of 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 561.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2,4-difluoro-3-[1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164594057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).