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

C22H21F2N7O3S — CID 134455616

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

N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455616) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134455616
• Molecular Formula: C22H21F2N7O3S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cn1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C22H21F2N7O3S/c1-31-9-15(25-10-31)12-5-6-13(16(7-12)35(2,33)34)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32)
• InChIKey: DYEZLMRNSUUZRL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455616) is N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cn1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)c1.

What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is DYEZLMRNSUUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-31-9-15(25-10-31)12-5-6-13(16(7-12)35(2,33)34)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32).

What are the key properties of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.79, 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-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).