ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

C31H33FN4O5 — CID 123411083

About ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 123411083) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 123411083
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCOCc4ccccc4)cc32)CC1
• InChI: InChI=1S/C31H33FN4O5/c1-2-40-30(38)22-11-13-25(14-12-22)36-27-18-28(41-16-15-39-20-21-7-4-3-5-8-21)33-19-26(27)34-31(36)35-29(37)23-9-6-10-24(32)17-23/h3-10,17-19,22,25H,2,11-16,20H2,1H3,(H,34,35,37)
• InChIKey: CGJYSWKFGRPQKP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 123411083) is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCOCc4ccccc4)cc32)CC1.

What is the InChIKey of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is CGJYSWKFGRPQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-2-40-30(38)22-11-13-25(14-12-22)36-27-18-28(41-16-15-39-20-21-7-4-3-5-8-21)33-19-26(27)34-31(36)35-29(37)23-9-6-10-24(32)17-23/h3-10,17-19,22,25H,2,11-16,20H2,1H3,(H,34,35,37).

What are the key properties of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?

ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).