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

C27H32N8O3 — CID 134455882

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

N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455882) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134455882
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nc(C)nn1C
• InChI: InChI=1S/C27H32N8O3/c1-15-28-25(34(3)33-15)18-8-7-9-19(24(18)37-4)30-20-14-21(32-27(36)17-11-12-17)31-26-23(20)29-16(2)35(26)22-10-5-6-13-38-22/h7-9,14,17,22H,5-6,10-13H2,1-4H3,(H2,30,31,32,36)
• InChIKey: WICIGWHPAQQLPW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455882) is N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

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

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

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

The InChIKey is WICIGWHPAQQLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-15-28-25(34(3)33-15)18-8-7-9-19(24(18)37-4)30-20-14-21(32-27(36)17-11-12-17)31-26-23(20)29-16(2)35(26)22-10-5-6-13-38-22/h7-9,14,17,22H,5-6,10-13H2,1-4H3,(H2,30,31,32,36).

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

N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 516.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).