N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C27H30F2N8O3 — CID 134455563

About N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455563) has the molecular formula C27H30F2N8O3 and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134455563
• Molecular Formula: C27H30F2N8O3
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)nn1C
• InChI: InChI=1S/C27H30F2N8O3/c1-14-30-24(36(2)35-14)16-7-6-8-17(22(16)39-3)31-18-13-19(33-27(38)15-10-11-15)32-25-21(18)34-26(23(28)29)37(25)20-9-4-5-12-40-20/h6-8,13,15,20,23H,4-5,9-12H2,1-3H3,(H2,31,32,33,38)
• InChIKey: ZPBMZMWDIWMWCR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455563) is N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)nn1C.

What is the InChIKey of N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is ZPBMZMWDIWMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O3/c1-14-30-24(36(2)35-14)16-7-6-8-17(22(16)39-3)31-18-13-19(33-27(38)15-10-11-15)32-25-21(18)34-26(23(28)29)37(25)20-9-4-5-12-40-20/h6-8,13,15,20,23H,4-5,9-12H2,1-3H3,(H2,31,32,33,38).

What are the key properties of N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 552.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).