2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

C26H22ClF2N7O2 — CID 156854988

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156854988) has the molecular formula C26H22ClF2N7O2 and a molecular weight of 537.96 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 156854988
• Molecular Formula: C26H22ClF2N7O2
• Molecular Weight: 537.96 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1cnc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1
• InChI: InChI=1S/C26H22ClF2N7O2/c1-3-35-14-30-25(34-35)33-23(37)15-13-20-22(31-21(15)27)32-24(36(20)4-2)26(38,16-9-5-7-11-18(16)28)17-10-6-8-12-19(17)29/h5-14,38H,3-4H2,1-2H3,(H,33,34,37)
• InChIKey: JOAYHQMMUJMSMN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 156854988) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1.

What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is JOAYHQMMUJMSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O2/c1-3-35-14-30-25(34-35)33-23(37)15-13-20-22(31-21(15)27)32-24(36(20)4-2)26(38,16-9-5-7-11-18(16)28)17-10-6-8-12-19(17)29/h5-14,38H,3-4H2,1-2H3,(H,33,34,37).

What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?

2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 537.96 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156854988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).