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

C25H26F2N6O4S2 — CID 134456522

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

N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456522) has the molecular formula C25H26F2N6O4S2 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456522
• Molecular Formula: C25H26F2N6O4S2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COCCCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C25H26F2N6O4S2/c1-37-9-3-4-15-12-28-25(38-15)14-7-8-16(18(10-14)39(2,35)36)29-17-11-19(31-24(34)13-5-6-13)30-22-20(17)32-23(33-22)21(26)27/h7-8,10-13,21H,3-6,9H2,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: IODCDGXSLZKBEF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456522) is N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COCCCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)s1.

What is the InChIKey of N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is IODCDGXSLZKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4S2/c1-37-9-3-4-15-12-28-25(38-15)14-7-8-16(18(10-14)39(2,35)36)29-17-11-19(31-24(34)13-5-6-13)30-22-20(17)32-23(33-22)21(26)27/h7-8,10-13,21H,3-6,9H2,1-2H3,(H3,29,30,31,32,33,34).

What are the key properties of N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 576.65 g/mol, XLogP of 5.09, 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-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).