N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H31ClF2N6O4 — CID 166498472

About N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166498472) has the molecular formula C30H31ClF2N6O4 and a molecular weight of 613.07 g/mol. Its IUPAC name is N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 166498472
• Molecular Formula: C30H31ClF2N6O4
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4C[C@@H]5CN(C(=O)[C@@H]6CCNC6)C[C@@H]5C4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H31ClF2N6O4/c1-37-23(21-5-6-24(43-2)26(33)25(21)32)11-35-27(37)28(40)36-19-3-4-20(22(31)9-19)30(42)39-14-17-12-38(13-18(17)15-39)29(41)16-7-8-34-10-16/h3-6,9,11,16-18,34H,7-8,10,12-15H2,1-2H3,(H,36,40)/t16-,17-,18+/m1/s1
• InChIKey: QJAGXUSOEXPBMI-KURKYZTESA-N
• XLogP: 3.42
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 166498472) is N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4C[C@@H]5CN(C(=O)[C@@H]6CCNC6)C[C@@H]5C4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is QJAGXUSOEXPBMI-KURKYZTESA-N. The full InChI is InChI=1S/C30H31ClF2N6O4/c1-37-23(21-5-6-24(43-2)26(33)25(21)32)11-35-27(37)28(40)36-19-3-4-20(22(31)9-19)30(42)39-14-17-12-38(13-18(17)15-39)29(41)16-7-8-34-10-16/h3-6,9,11,16-18,34H,7-8,10,12-15H2,1-2H3,(H,36,40)/t16-,17-,18+/m1/s1.

What are the key properties of N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 613.07 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aS,6aR)-2-[(3R)-pyrrolidine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166498472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).