3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

C34H48Cl2FN5O2 — CID 123793755

About 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 123793755) has the molecular formula C34H48Cl2FN5O2 and a molecular weight of 648.70 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
• PubChem CID: 123793755
• Molecular Formula: C34H48Cl2FN5O2
• Molecular Weight: 648.70 g/mol
• Exact Mass: 647.32
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(Cl)ccc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCCN2CCN(C(C)C)CC2)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H48Cl2FN5O2/c1-22(2)42-17-15-41(16-18-42)14-8-13-39-32(44)31-29(24-9-7-10-26(36)30(24)37)34(21-43,28(40-31)20-33(3,4)5)25-12-11-23(35)19-27(25)38-6/h7,9-12,19,21-22,28-29,31,38,40H,8,13-18,20H2,1-6H3,(H,39,44)
• InChIKey: LEJDYYUKJKSDQF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (CID 123793755) is 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is CNc1cc(Cl)ccc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCCN2CCN(C(C)C)CC2)C1c1cccc(Cl)c1F.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?

The InChIKey is LEJDYYUKJKSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Cl2FN5O2/c1-22(2)42-17-15-41(16-18-42)14-8-13-39-32(44)31-29(24-9-7-10-26(36)30(24)37)34(21-43,28(40-31)20-33(3,4)5)25-12-11-23(35)19-27(25)38-6/h7,9-12,19,21-22,28-29,31,38,40H,8,13-18,20H2,1-6H3,(H,39,44).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?

3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 648.70 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123793755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).