5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide

C27H25ClFN7O2 — CID 172601734

About 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide

5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide (PubChem CID 172601734) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide
• PubChem CID: 172601734
• Molecular Formula: C27H25ClFN7O2
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.17
• IUPAC Name: 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide
• SMILES: [H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1ccccc1F)n2C1CCCC(NC(=O)c2cc(Cl)ccc2O)C1
• InChI: InChI=1S/C27H25ClFN7O2/c28-15-8-9-24(37)19(10-15)27(38)34-16-4-3-5-17(11-16)36-23-12-21(25(31)33-14-30)32-13-22(23)35-26(36)18-6-1-2-7-20(18)29/h1-2,6-10,12-14,16-17,37H,3-5,11H2,(H,34,38)(H3,30,31,33)
• InChIKey: SJAICCUSUTWXIR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 142.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide?

The IUPAC name of 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide (CID 172601734) is 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide.

What is the SMILES notation for 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide?

The canonical SMILES for 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide is [H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1ccccc1F)n2C1CCCC(NC(=O)c2cc(Cl)ccc2O)C1.

What is the InChIKey of 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide?

The InChIKey is SJAICCUSUTWXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c28-15-8-9-24(37)19(10-15)27(38)34-16-4-3-5-17(11-16)36-23-12-21(25(31)33-14-30)32-13-22(23)35-26(36)18-6-1-2-7-20(18)29/h1-2,6-10,12-14,16-17,37H,3-5,11H2,(H,34,38)(H3,30,31,33).

What are the key properties of 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide?

5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide has a molecular weight of 534.00 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-[2-(2-fluorophenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-hydroxybenzamide is sourced from PubChem (CID 172601734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).