3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide

C24H25ClF3N3O3 — CID 123994875

About 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide (PubChem CID 123994875) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
• PubChem CID: 123994875
• Molecular Formula: C24H25ClF3N3O3
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
• SMILES: CNc1cc(F)c(F)cc1C1(C=O)CNC(C(=O)NC2CC(C)(O)C2)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C24H25ClF3N3O3/c1-23(34)8-12(9-23)31-22(33)21-19(13-4-3-5-15(25)20(13)28)24(11-32,10-30-21)14-6-16(26)17(27)7-18(14)29-2/h3-7,11-12,19,21,29-30,34H,8-10H2,1-2H3,(H,31,33)
• InChIKey: SEUKXHBDFAZTII-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide (CID 123994875) is 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide is CNc1cc(F)c(F)cc1C1(C=O)CNC(C(=O)NC2CC(C)(O)C2)C1c1cccc(Cl)c1F.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?

The InChIKey is SEUKXHBDFAZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-23(34)8-12(9-23)31-22(33)21-19(13-4-3-5-15(25)20(13)28)24(11-32,10-30-21)14-6-16(26)17(27)7-18(14)29-2/h3-7,11-12,19,21,29-30,34H,8-10H2,1-2H3,(H,31,33).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?

3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide has a molecular weight of 495.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123994875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).