3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

C30H28F2N4O — CID 146457759

About 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (PubChem CID 146457759) has the molecular formula C30H28F2N4O and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 146457759
• Molecular Formula: C30H28F2N4O
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
• SMILES: [H]/N=C1\CCCN1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C#N)c1
• InChI: InChI=1S/C30H28F2N4O/c1-18-11-21(6-9-27(18)32)29(20-4-5-20)35-30(37)23-13-19(17-36-10-2-3-28(36)34)12-22(14-23)26-8-7-25(31)15-24(26)16-33/h6-9,11-15,20,29,34H,2-5,10,17H2,1H3,(H,35,37)/b34-28+
• InChIKey: REZJSVQUKQTLGY-CDSHQWRTSA-N
• XLogP: 6.27
• TPSA: 79.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (CID 146457759) is 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide is [H]/N=C1\CCCN1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C#N)c1.

What is the InChIKey of 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is REZJSVQUKQTLGY-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H28F2N4O/c1-18-11-21(6-9-27(18)32)29(20-4-5-20)35-30(37)23-13-19(17-36-10-2-3-28(36)34)12-22(14-23)26-8-7-25(31)15-24(26)16-33/h6-9,11-15,20,29,34H,2-5,10,17H2,1H3,(H,35,37)/b34-28+.

What are the key properties of 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 146457759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).