N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C24H26F2N8O3S — CID 134455342

IUPACN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(N(C)S(C)(=O)=O)c2)n1C
InChIInChI=1S/C24H26F2N8O3S/c1-12-11-27-23(33(12)2)14-7-8-15(17(9-14)34(3)38(4,36)37)28-16-10-18(30-24(35)13-5-6-13)29-21-19(16)31-22(32-21)20(25)26/h7-11,13,20H,5-6H2,1-4H3,(H3,28,29,30,31,32,35)
InChIKeyQKZYKHAEDHMXER-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.09
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455342) has the molecular formula C24H26F2N8O3S and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455342
Molecular FormulaC24H26F2N8O3S
Molecular Weight544.59 g/mol
Exact Mass544.18
IUPAC NameN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(N(C)S(C)(=O)=O)c2)n1C
InChIInChI=1S/C24H26F2N8O3S/c1-12-11-27-23(33(12)2)14-7-8-15(17(9-14)34(3)38(4,36)37)28-16-10-18(30-24(35)13-5-6-13)29-21-19(16)31-22(32-21)20(25)26/h7-11,13,20H,5-6H2,1-4H3,(H3,28,29,30,31,32,35)
InChIKeyQKZYKHAEDHMXER-UHFFFAOYSA-N
XLogP4.09
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455342) is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(N(C)S(C)(=O)=O)c2)n1C.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is QKZYKHAEDHMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3S/c1-12-11-27-23(33(12)2)14-7-8-15(17(9-14)34(3)38(4,36)37)28-16-10-18(30-24(35)13-5-6-13)29-21-19(16)31-22(32-21)20(25)26/h7-11,13,20H,5-6H2,1-4H3,(H3,28,29,30,31,32,35).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 544.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).