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

C31H29F3N4O3 — CID 87600645

IUPAC(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCC1CCN(c2ccc(/C(=C/C=C/C(=O)Nc3cccc4c3CC(O)C(=O)N4)c3ccc(C(F)(F)F)cc3)cn2)C1
InChIInChI=1S/C31H29F3N4O3/c1-19-14-15-38(18-19)28-13-10-21(17-35-28)23(20-8-11-22(12-9-20)31(32,33)34)4-2-7-29(40)36-25-5-3-6-26-24(25)16-27(39)30(41)37-26/h2-13,17,19,27,39H,14-16,18H2,1H3,(H,36,40)(H,37,41)/b7-2+,23-4+
InChIKeyONIVWZLBWUYDOU-YSLVIEOBSA-N
MW562.59 g/mol
LogP5.43
Rot. Bonds6

About (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87600645) 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-(3-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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87600645
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCC1CCN(c2ccc(/C(=C/C=C/C(=O)Nc3cccc4c3CC(O)C(=O)N4)c3ccc(C(F)(F)F)cc3)cn2)C1
InChIInChI=1S/C31H29F3N4O3/c1-19-14-15-38(18-19)28-13-10-21(17-35-28)23(20-8-11-22(12-9-20)31(32,33)34)4-2-7-29(40)36-25-5-3-6-26-24(25)16-27(39)30(41)37-26/h2-13,17,19,27,39H,14-16,18H2,1H3,(H,36,40)(H,37,41)/b7-2+,23-4+
InChIKeyONIVWZLBWUYDOU-YSLVIEOBSA-N
XLogP5.43
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3-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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87600645) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-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-(3-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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CC1CCN(c2ccc(/C(=C/C=C/C(=O)Nc3cccc4c3CC(O)C(=O)N4)c3ccc(C(F)(F)F)cc3)cn2)C1.
What is the InChIKey of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is ONIVWZLBWUYDOU-YSLVIEOBSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-14-15-38(18-19)28-13-10-21(17-35-28)23(20-8-11-22(12-9-20)31(32,33)34)4-2-7-29(40)36-25-5-3-6-26-24(25)16-27(39)30(41)37-26/h2-13,17,19,27,39H,14-16,18H2,1H3,(H,36,40)(H,37,41)/b7-2+,23-4+.
What are the key properties of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(3-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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 562.59 g/mol, XLogP of 5.43, 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-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).