3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide

C28H34FN3O5 — CID 167110652

About 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide

3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide (PubChem CID 167110652) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide
• PubChem CID: 167110652
• Molecular Formula: C28H34FN3O5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide
• SMILES: COc1cc(F)c(OC2CCC(C)(C=O)CC2)cc1C(=O)Nc1cnccc1C(=O)NCC1(C)CCC1
• InChI: InChI=1S/C28H34FN3O5/c1-27(8-4-9-27)16-31-25(34)19-7-12-30-15-22(19)32-26(35)20-13-24(21(29)14-23(20)36-3)37-18-5-10-28(2,17-33)11-6-18/h7,12-15,17-18H,4-6,8-11,16H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: QVCMCZCSFNOXSA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide?

The IUPAC name of 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide (CID 167110652) is 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide is COc1cc(F)c(OC2CCC(C)(C=O)CC2)cc1C(=O)Nc1cnccc1C(=O)NCC1(C)CCC1.

What is the InChIKey of 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide?

The InChIKey is QVCMCZCSFNOXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-27(8-4-9-27)16-31-25(34)19-7-12-30-15-22(19)32-26(35)20-13-24(21(29)14-23(20)36-3)37-18-5-10-28(2,17-33)11-6-18/h7,12-15,17-18H,4-6,8-11,16H2,1-3H3,(H,31,34)(H,32,35).

What are the key properties of 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide?

3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 167110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).