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

C27H17F2N7O3S — CID 164593877

IUPACN-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5ccccc5[nH]4)ncn3c2)c1F
InChIInChI=1S/C27H17F2N7O3S/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/h2-10,12-14,35H,1H3,(H,33,34)
InChIKeyLPXMPTUISQZESG-UHFFFAOYSA-N
MW557.54 g/mol
LogP4.90
Rot. Bonds6

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

N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide (PubChem CID 164593877) has the molecular formula C27H17F2N7O3S and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
PubChem CID164593877
Molecular FormulaC27H17F2N7O3S
Molecular Weight557.54 g/mol
Exact Mass557.11
IUPAC NameN-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5ccccc5[nH]4)ncn3c2)c1F
InChIInChI=1S/C27H17F2N7O3S/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/h2-10,12-14,35H,1H3,(H,33,34)
InChIKeyLPXMPTUISQZESG-UHFFFAOYSA-N
XLogP4.90
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide (CID 164593877) is N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide is COc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4nc5ccccc5[nH]4)ncn3c2)c1F.
What is the InChIKey of N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide?
The InChIKey is LPXMPTUISQZESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N7O3S/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/h2-10,12-14,35H,1H3,(H,33,34).
What are the key properties of N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide?
N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide has a molecular weight of 557.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-benzimidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164593877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).