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

C23H23F2N7O3S — CID 134455503

IUPACN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1C
InChIInChI=1S/C23H23F2N7O3S/c1-11-10-26-22(32(11)2)13-6-7-14(16(8-13)36(3,34)35)27-15-9-17(29-23(33)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-10,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,33)
InChIKeyPWJGCRJLKDEIQC-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.10
Rot. Bonds7

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

N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455503) has the molecular formula C23H23F2N7O3S and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455503
Molecular FormulaC23H23F2N7O3S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC NameN-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1C
InChIInChI=1S/C23H23F2N7O3S/c1-11-10-26-22(32(11)2)13-6-7-14(16(8-13)36(3,34)35)27-15-9-17(29-23(33)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-10,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,33)
InChIKeyPWJGCRJLKDEIQC-UHFFFAOYSA-N
XLogP4.10
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.10
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-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455503) is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-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-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1C.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is PWJGCRJLKDEIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3S/c1-11-10-26-22(32(11)2)13-6-7-14(16(8-13)36(3,34)35)27-15-9-17(29-23(33)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-10,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,33).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 515.55 g/mol, XLogP of 4.10, 7 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-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).