5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

C28H26ClFN6O — CID 170131209

About 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 170131209) has the molecular formula C28H26ClFN6O and a molecular weight of 517.01 g/mol. Its IUPAC name is 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 170131209
• Molecular Formula: C28H26ClFN6O
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(c2ccccc2C)c2ccccc2F)n3CC)cn1
• InChI: InChI=1S/C28H26ClFN6O/c1-4-35-16-18(15-31-35)32-28(37)21-14-23-26(33-25(21)29)34-27(36(23)5-2)24(19-11-7-6-10-17(19)3)20-12-8-9-13-22(20)30/h6-16,24H,4-5H2,1-3H3,(H,32,37)
• InChIKey: HGJQTFSVISUJOL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 170131209) is 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(c2ccccc2C)c2ccccc2F)n3CC)cn1.

What is the InChIKey of 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is HGJQTFSVISUJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O/c1-4-35-16-18(15-31-35)32-28(37)21-14-23-26(33-25(21)29)34-27(36(23)5-2)24(19-11-7-6-10-17(19)3)20-12-8-9-13-22(20)30/h6-16,24H,4-5H2,1-3H3,(H,32,37).

What are the key properties of 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?

5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 517.01 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 170131209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).