4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide

C30H39Cl2FN4O3 — CID 123415797

About 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide

4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 123415797) has the molecular formula C30H39Cl2FN4O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 123415797
• Molecular Formula: C30H39Cl2FN4O3
• Molecular Weight: 593.57 g/mol
• Exact Mass: 592.24
• IUPAC Name: 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(Cl)c(F)cc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCN2CCC(O)C2)C1c1cccc(Cl)c1
• InChI: InChI=1S/C30H39Cl2FN4O3/c1-29(2,3)15-25-30(17-38,21-13-23(33)22(32)14-24(21)34-4)26(18-6-5-7-19(31)12-18)27(36-25)28(40)35-9-11-37-10-8-20(39)16-37/h5-7,12-14,17,20,25-27,34,36,39H,8-11,15-16H2,1-4H3,(H,35,40)
• InChIKey: LMARKEORFUGAAU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 123415797) is 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide is CNc1cc(Cl)c(F)cc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCN2CCC(O)C2)C1c1cccc(Cl)c1.

What is the InChIKey of 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LMARKEORFUGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2FN4O3/c1-29(2,3)15-25-30(17-38,21-13-23(33)22(32)14-24(21)34-4)26(18-6-5-7-19(31)12-18)27(36-25)28(40)35-9-11-37-10-8-20(39)16-37/h5-7,12-14,17,20,25-27,34,36,39H,8-11,15-16H2,1-4H3,(H,35,40).

What are the key properties of 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide?

4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 593.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).