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

C28H31ClF2N6O5S — CID 165176895

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

N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 165176895) has the molecular formula C28H31ClF2N6O5S and a molecular weight of 637.11 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 165176895
• Molecular Formula: C28H31ClF2N6O5S
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.17
• IUPAC Name: N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NS(=O)(=O)C5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C28H31ClF2N6O5S/c1-36-22(20-5-6-23(42-2)25(31)24(20)30)15-33-26(36)27(38)34-17-3-4-19(21(29)13-17)28(39)37-11-8-16(9-12-37)35-43(40,41)18-7-10-32-14-18/h3-6,13,15-16,18,32,35H,7-12,14H2,1-2H3,(H,34,38)
• InChIKey: GMBLGJGULATSQE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.11
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 165176895) is N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NS(=O)(=O)C5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is GMBLGJGULATSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N6O5S/c1-36-22(20-5-6-23(42-2)25(31)24(20)30)15-33-26(36)27(38)34-17-3-4-19(21(29)13-17)28(39)37-11-8-16(9-12-37)35-43(40,41)18-7-10-32-14-18/h3-6,13,15-16,18,32,35H,7-12,14H2,1-2H3,(H,34,38).

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

N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 637.11 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 165176895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).