N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

C30H35ClF2N6O7S — CID 172820964

About N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 172820964) has the molecular formula C30H35ClF2N6O7S and a molecular weight of 697.16 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 172820964
• Molecular Formula: C30H35ClF2N6O7S
• Molecular Weight: 697.16 g/mol
• Exact Mass: 696.19
• IUPAC Name: N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NS(=O)(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO
• InChI: InChI=1S/C29H33ClF2N6O5S.CH2O2/c1-37-23(21-5-6-24(43-2)26(32)25(21)31)16-34-27(37)28(39)35-18-3-4-20(22(30)15-18)29(40)38-13-9-17(10-14-38)36-44(41,42)19-7-11-33-12-8-19;2-1-3/h3-6,15-17,19,33,36H,7-14H2,1-2H3,(H,35,39);1H,(H,2,3)
• InChIKey: UFGHDLHRDUXIDH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 171.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.16
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (CID 172820964) is N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NS(=O)(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO.

What is the InChIKey of N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is UFGHDLHRDUXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N6O5S.CH2O2/c1-37-23(21-5-6-24(43-2)26(32)25(21)31)16-34-27(37)28(39)35-18-3-4-20(22(30)15-18)29(40)38-13-9-17(10-14-38)36-44(41,42)19-7-11-33-12-8-19;2-1-3/h3-6,15-17,19,33,36H,7-14H2,1-2H3,(H,35,39);1H,(H,2,3).

What are the key properties of N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 697.16 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidin-4-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 172820964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).