1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C30H36Cl2F2N4O — CID 175872531

About 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 175872531) has the molecular formula C30H36Cl2F2N4O and a molecular weight of 577.55 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 175872531
• Molecular Formula: C30H36Cl2F2N4O
• Molecular Weight: 577.55 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC1N(C2CCC(CN)CC2)C(C(N)=O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C30H36Cl2F2N4O/c1-29(2,3)14-24-30(16-36,21-12-9-18(31)13-23(21)33)25(20-5-4-6-22(32)26(20)34)27(28(37)39)38(24)19-10-7-17(15-35)8-11-19/h4-6,9,12-13,17,19,24-25,27H,7-8,10-11,14-15,35H2,1-3H3,(H2,37,39)
• InChIKey: BPHAABCSVVHQJL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 96.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 175872531) is 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)CC1N(C2CCC(CN)CC2)C(C(N)=O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is BPHAABCSVVHQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2F2N4O/c1-29(2,3)14-24-30(16-36,21-12-9-18(31)13-23(21)33)25(20-5-4-6-22(32)26(20)34)27(28(37)39)38(24)19-10-7-17(15-35)8-11-19/h4-6,9,12-13,17,19,24-25,27H,7-8,10-11,14-15,35H2,1-3H3,(H2,37,39).

What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 577.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175872531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).