(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C31H29F3N4O3 — CID 87598147

About (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598147) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87598147
• Molecular Formula: C31H29F3N4O3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.22
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CC1CCCN1c1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C31H29F3N4O3/c1-19-5-4-16-38(19)28-15-12-21(18-35-28)23(20-10-13-22(14-11-20)31(32,33)34)6-2-9-29(40)36-25-7-3-8-26-24(25)17-27(39)30(41)37-26/h2-3,6-15,18-19,27,39H,4-5,16-17H2,1H3,(H,36,40)(H,37,41)/b9-2+,23-6+
• InChIKey: YOWQEXFXQBGBOQ-GXERKQISSA-N
• XLogP: 5.57
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598147) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CC1CCCN1c1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cn1.

What is the InChIKey of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is YOWQEXFXQBGBOQ-GXERKQISSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-5-4-16-38(19)28-15-12-21(18-35-28)23(20-10-13-22(14-11-20)31(32,33)34)6-2-9-29(40)36-25-7-3-8-26-24(25)17-27(39)30(41)37-26/h2-3,6-15,18-19,27,39H,4-5,16-17H2,1H3,(H,36,40)(H,37,41)/b9-2+,23-6+.

What are the key properties of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 562.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).