3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C30H28F3N7O2 — CID 155125546

About 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125546) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155125546
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(/C=C/c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(-c2cn(CCN3CCCC3)nn2)cn1
• InChI: InChI=1S/C30H28F3N7O2/c31-30(32,33)24-7-4-8-25(18-24)35-29(42)22-6-3-5-21(17-22)9-12-28(41)36-27-11-10-23(19-34-27)26-20-40(38-37-26)16-15-39-13-1-2-14-39/h3-12,17-20H,1-2,13-16H2,(H,35,42)(H,34,36,41)/b12-9+
• InChIKey: BSOSXYWTKSDQQT-FMIVXFBMSA-N
• XLogP: 5.36
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125546) is 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(/C=C/c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(-c2cn(CCN3CCCC3)nn2)cn1.

What is the InChIKey of 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BSOSXYWTKSDQQT-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c31-30(32,33)24-7-4-8-25(18-24)35-29(42)22-6-3-5-21(17-22)9-12-28(41)36-27-11-10-23(19-34-27)26-20-40(38-37-26)16-15-39-13-1-2-14-39/h3-12,17-20H,1-2,13-16H2,(H,35,42)(H,34,36,41)/b12-9+.

What are the key properties of 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).