1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid

C31H34ClF3N6O6 — CID 156807570

About 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid

1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid (PubChem CID 156807570) has the molecular formula C31H34ClF3N6O6 and a molecular weight of 679.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid
• PubChem CID: 156807570
• Molecular Formula: C31H34ClF3N6O6
• Molecular Weight: 679.10 g/mol
• Exact Mass: 678.22
• IUPAC Name: 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid
• SMILES: Cn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)NCC3CCNC3)CC2)c(Cl)c1.O=CO
• InChI: InChI=1S/C30H32ClF3N6O4.CH2O2/c1-39-23(21-4-5-24(44-16-32)26(34)25(21)33)15-36-27(39)29(42)38-19-2-3-20(22(31)12-19)30(43)40-10-7-18(8-11-40)28(41)37-14-17-6-9-35-13-17;2-1-3/h2-5,12,15,17-18,35H,6-11,13-14,16H2,1H3,(H,37,41)(H,38,42);1H,(H,2,3)
• InChIKey: PLXBJMQHRDJDAD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.10
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid?

The IUPAC name of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid (CID 156807570) is 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid.

What is the SMILES notation for 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid?

The canonical SMILES for 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid is Cn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)NCC3CCNC3)CC2)c(Cl)c1.O=CO.

What is the InChIKey of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid?

The InChIKey is PLXBJMQHRDJDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O4.CH2O2/c1-39-23(21-4-5-24(44-16-32)26(34)25(21)33)15-36-27(39)29(42)38-19-2-3-20(22(31)12-19)30(43)40-10-7-18(8-11-40)28(41)37-14-17-6-9-35-13-17;2-1-3/h2-5,12,15,17-18,35H,6-11,13-14,16H2,1H3,(H,37,41)(H,38,42);1H,(H,2,3).

What are the key properties of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid?

1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid has a molecular weight of 679.10 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 156807570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).