N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C25H27F2N7O4S — CID 134456159

IUPACN-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOCCCn1ccc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C25H27F2N7O4S/c1-38-11-3-9-34-10-8-16(33-34)15-6-7-17(19(12-15)39(2,36)37)28-18-13-20(30-25(35)14-4-5-14)29-23-21(18)31-24(32-23)22(26)27/h6-8,10,12-14,22H,3-5,9,11H2,1-2H3,(H3,28,29,30,31,32,35)
InChIKeyLNRIKSQOOYVJQJ-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.29
Rot. Bonds11

About N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456159) has the molecular formula C25H27F2N7O4S and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134456159
Molecular FormulaC25H27F2N7O4S
Molecular Weight559.60 g/mol
Exact Mass559.18
IUPAC NameN-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOCCCn1ccc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C25H27F2N7O4S/c1-38-11-3-9-34-10-8-16(33-34)15-6-7-17(19(12-15)39(2,36)37)28-18-13-20(30-25(35)14-4-5-14)29-23-21(18)31-24(32-23)22(26)27/h6-8,10,12-14,22H,3-5,9,11H2,1-2H3,(H3,28,29,30,31,32,35)
InChIKeyLNRIKSQOOYVJQJ-UHFFFAOYSA-N
XLogP4.29
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456159) is N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COCCCn1ccc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is LNRIKSQOOYVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4S/c1-38-11-3-9-34-10-8-16(33-34)15-6-7-17(19(12-15)39(2,36)37)28-18-13-20(30-25(35)14-4-5-14)29-23-21(18)31-24(32-23)22(26)27/h6-8,10,12-14,22H,3-5,9,11H2,1-2H3,(H3,28,29,30,31,32,35).
What are the key properties of N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 559.60 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).