4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide

C29H32Cl2F2N4O2 — CID 123613312

About 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 123613312) has the molecular formula C29H32Cl2F2N4O2 and a molecular weight of 577.50 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 123613312
• Molecular Formula: C29H32Cl2F2N4O2
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.19
• IUPAC Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: CCC(C)(C)CC1NC(C(=O)Nc2ccn(C)c(=O)c2)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H32Cl2F2N4O2/c1-5-28(2,3)15-22-29(34,19-10-9-16(30)13-21(19)32)24(18-7-6-8-20(31)25(18)33)26(36-22)27(39)35-17-11-12-37(4)23(38)14-17/h6-14,22,24,26,36H,5,15,34H2,1-4H3,(H,35,39)
• InChIKey: JHEZKRCUTWTCCT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 89.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide (CID 123613312) is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide is CCC(C)(C)CC1NC(C(=O)Nc2ccn(C)c(=O)c2)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.

What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is JHEZKRCUTWTCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2F2N4O2/c1-5-28(2,3)15-22-29(34,19-10-9-16(30)13-21(19)32)24(18-7-6-8-20(31)25(18)33)26(36-22)27(39)35-17-11-12-37(4)23(38)14-17/h6-14,22,24,26,36H,5,15,34H2,1-4H3,(H,35,39).

What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide?

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 577.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123613312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).