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

C28H32FN7O3 — CID 134456214

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

N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456214) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456214
• Molecular Formula: C28H32FN7O3
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-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)ccc(-c2nn(C)cc2C)c1F
• InChI: InChI=1S/C28H32FN7O3/c1-15-14-35(3)34-24(15)18-10-11-19(26(38-4)23(18)29)31-20-13-21(33-28(37)17-8-9-17)32-27-25(20)30-16(2)36(27)22-7-5-6-12-39-22/h10-11,13-14,17,22H,5-9,12H2,1-4H3,(H2,31,32,33,37)
• InChIKey: YNXZKZOCFFDDQJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456214) is N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-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)ccc(-c2nn(C)cc2C)c1F.

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

The InChIKey is YNXZKZOCFFDDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-15-14-35(3)34-24(15)18-10-11-19(26(38-4)23(18)29)31-20-13-21(33-28(37)17-8-9-17)32-27-25(20)30-16(2)36(27)22-7-5-6-12-39-22/h10-11,13-14,17,22H,5-9,12H2,1-4H3,(H2,31,32,33,37).

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

N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 533.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-(1,4-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).