N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

C26H29IN6O2 — CID 155449126

About N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 155449126) has the molecular formula C26H29IN6O2 and a molecular weight of 584.46 g/mol. Its IUPAC name is N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 155449126
• Molecular Formula: C26H29IN6O2
• Molecular Weight: 584.46 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1cccc(-c2cnn(C)c2)n1
• InChI: InChI=1S/C26H29IN6O2/c1-16(27)17-7-9-20(10-8-17)33-15-18-11-24(25(35-3)12-23(18)31-33)30-26(34)22-6-4-5-21(29-22)19-13-28-32(2)14-19/h4-6,11-17,20H,7-10H2,1-3H3,(H,30,34)
• InChIKey: VNEUYVYJNUWHRN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (CID 155449126) is N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1cccc(-c2cnn(C)c2)n1.

What is the InChIKey of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The InChIKey is VNEUYVYJNUWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN6O2/c1-16(27)17-7-9-20(10-8-17)33-15-18-11-24(25(35-3)12-23(18)31-33)30-26(34)22-6-4-5-21(29-22)19-13-28-32(2)14-19/h4-6,11-17,20H,7-10H2,1-3H3,(H,30,34).

What are the key properties of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 584.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 155449126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).