(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

C29H27ClF3N5O3 — CID 87599779

About (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (PubChem CID 87599779) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

Molecular Properties

• Compound Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• PubChem CID: 87599779
• Molecular Formula: C29H27ClF3N5O3
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.18
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• SMILES: Cl.O=C(/C=C/C=C(\c1ccc(C(F)(F)F)cc1)c1cnc(N2CCCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2
• InChI: InChI=1S/C29H26F3N5O3.ClH/c30-29(31,32)20-11-9-18(10-12-20)21(19-16-33-28(34-17-19)37-13-1-2-14-37)5-3-8-26(39)35-23-6-4-7-24-22(23)15-25(38)27(40)36-24;/h3-12,16-17,25,38H,1-2,13-15H2,(H,35,39)(H,36,40);1H/b8-3+,21-5+
• InChIKey: NNSQYACZAHJIFZ-XVPGTIAZSA-N
• XLogP: 5.00
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (CID 87599779) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

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

The canonical SMILES for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is Cl.O=C(/C=C/C=C(\c1ccc(C(F)(F)F)cc1)c1cnc(N2CCCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2.

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

The InChIKey is NNSQYACZAHJIFZ-XVPGTIAZSA-N. The full InChI is InChI=1S/C29H26F3N5O3.ClH/c30-29(31,32)20-11-9-18(10-12-20)21(19-16-33-28(34-17-19)37-13-1-2-14-37)5-3-8-26(39)35-23-6-4-7-24-22(23)15-25(38)27(40)36-24;/h3-12,16-17,25,38H,1-2,13-15H2,(H,35,39)(H,36,40);1H/b8-3+,21-5+;.

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride has a molecular weight of 586.01 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 87599779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).