2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide

C31H31F3N4O4 — CID 175462067

About 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide

2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide (PubChem CID 175462067) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
• PubChem CID: 175462067
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
• SMILES: C=CC(C)NC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1NC1(C=C)CCC1
• InChI: InChI=1S/C31H31F3N4O4/c1-4-19(3)36-30(41)26-28(42-18-20-10-7-6-8-11-20)27(39)23(17-38(26)37-31(5-2)12-9-13-31)29(40)35-16-22-24(33)14-21(32)15-25(22)34/h4-8,10-11,14-15,17,19,37H,1-2,9,12-13,16,18H2,3H3,(H,35,40)(H,36,41)
• InChIKey: HEGQJUXYGCEXIV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide?

The IUPAC name of 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide (CID 175462067) is 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide?

The canonical SMILES for 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide is C=CC(C)NC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1NC1(C=C)CCC1.

What is the InChIKey of 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide?

The InChIKey is HEGQJUXYGCEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-4-19(3)36-30(41)26-28(42-18-20-10-7-6-8-11-20)27(39)23(17-38(26)37-31(5-2)12-9-13-31)29(40)35-16-22-24(33)14-21(32)15-25(22)34/h4-8,10-11,14-15,17,19,37H,1-2,9,12-13,16,18H2,3H3,(H,35,40)(H,36,41).

What are the key properties of 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide?

2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide has a molecular weight of 580.61 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 175462067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).