4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide

C30H33FN4O2 — CID 46896650

About 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide

4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 46896650) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 46896650
• Molecular Formula: C30H33FN4O2
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.26
• IUPAC Name: 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
• SMILES: CC(C)(C)N1CC(C(=O)Nc2ccc(F)cc2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
• InChI: InChI=1S/C30H33FN4O2/c1-30(2,3)35-18-24(25(19-35)29(37)33-23-15-13-22(31)14-16-23)21-11-8-20(9-12-21)10-17-28(36)34-27-7-5-4-6-26(27)32/h4-17,24-25H,18-19,32H2,1-3H3,(H,33,37)(H,34,36)/b17-10+
• InChIKey: LIHMVOWLUVBSEA-LICLKQGHSA-N
• XLogP: 5.51
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide (CID 46896650) is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)Nc2ccc(F)cc2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1.

What is the InChIKey of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is LIHMVOWLUVBSEA-LICLKQGHSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-30(2,3)35-18-24(25(19-35)29(37)33-23-15-13-22(31)14-16-23)21-11-8-20(9-12-21)10-17-28(36)34-27-7-5-4-6-26(27)32/h4-17,24-25H,18-19,32H2,1-3H3,(H,33,37)(H,34,36)/b17-10+.

What are the key properties of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide?

4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46896650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).