N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C23H25IN7O2P — CID 134456255

About N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456255) has the molecular formula C23H25IN7O2P and a molecular weight of 589.38 g/mol. Its IUPAC name is N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456255
• Molecular Formula: C23H25IN7O2P
• Molecular Weight: 589.38 g/mol
• Exact Mass: 589.09
• IUPAC Name: N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COc1cc(-c2cc(C)n(C)n2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2PI
• InChI: InChI=1S/C23H25IN7O2P/c1-12-9-17(29-30(12)3)15-7-8-16(19(10-15)33-4)26-18-11-20(28-23(32)14-5-6-14)27-22-21(18)25-13(2)31(22)34-24/h7-11,14,34H,5-6H2,1-4H3,(H2,26,27,28,32)
• InChIKey: RCTPURBUDGSLNX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.38
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456255) is N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1cc(-c2cc(C)n(C)n2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2PI.

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

The InChIKey is RCTPURBUDGSLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN7O2P/c1-12-9-17(29-30(12)3)15-7-8-16(19(10-15)33-4)26-18-11-20(28-23(32)14-5-6-14)27-22-21(18)25-13(2)31(22)34-24/h7-11,14,34H,5-6H2,1-4H3,(H2,26,27,28,32).

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

N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 589.38 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).