(E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide

C34H41FN4O2 — CID 143264723

About (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide

(E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide (PubChem CID 143264723) has the molecular formula C34H41FN4O2 and a molecular weight of 556.73 g/mol. Its IUPAC name is (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
• PubChem CID: 143264723
• Molecular Formula: C34H41FN4O2
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.32
• IUPAC Name: (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
• SMILES: C/C=C(/C(=O)NCCN1CCCC1)C(=O)c1cc(F)c(N2CCC(N)C2)c(Cc2cc3ccccc3cc2C)c1C
• InChI: InChI=1S/C34H41FN4O2/c1-4-28(34(41)37-12-16-38-13-7-8-14-38)33(40)30-20-31(35)32(39-15-11-27(36)21-39)29(23(30)3)19-26-18-25-10-6-5-9-24(25)17-22(26)2/h4-6,9-10,17-18,20,27H,7-8,11-16,19,21,36H2,1-3H3,(H,37,41)/b28-4+
• InChIKey: VXMNLMNIKXDBTL-KLCRIKRISA-N
• XLogP: 5.06
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?

The IUPAC name of (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide (CID 143264723) is (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide.

What is the SMILES notation for (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?

The canonical SMILES for (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide is C/C=C(/C(=O)NCCN1CCCC1)C(=O)c1cc(F)c(N2CCC(N)C2)c(Cc2cc3ccccc3cc2C)c1C.

What is the InChIKey of (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?

The InChIKey is VXMNLMNIKXDBTL-KLCRIKRISA-N. The full InChI is InChI=1S/C34H41FN4O2/c1-4-28(34(41)37-12-16-38-13-7-8-14-38)33(40)30-20-31(35)32(39-15-11-27(36)21-39)29(23(30)3)19-26-18-25-10-6-5-9-24(25)17-22(26)2/h4-6,9-10,17-18,20,27H,7-8,11-16,19,21,36H2,1-3H3,(H,37,41)/b28-4+.

What are the key properties of (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?

(E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide has a molecular weight of 556.73 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide is sourced from PubChem (CID 143264723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).