(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C36H36F3N5O2 — CID 67367213

IUPAC(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCN(C)[C@H]1CCN(C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(-c3ccccn3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C36H36F3N5O2/c1-42(2)30-19-21-43(25-30)35(46)32(22-26-8-4-3-5-9-26)44(24-28-11-15-29(16-12-28)31-10-6-7-20-40-31)34(45)18-14-27-13-17-33(41-23-27)36(37,38)39/h3-18,20,23,30,32H,19,21-22,24-25H2,1-2H3/b18-14+/t30-,32-/m0/s1
InChIKeyXCOSILDMDAJLEH-UNVONACESA-N
MW627.71 g/mol
LogP5.98
Rot. Bonds10

About (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 67367213) has the molecular formula C36H36F3N5O2 and a molecular weight of 627.71 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID67367213
Molecular FormulaC36H36F3N5O2
Molecular Weight627.71 g/mol
Exact Mass627.28
IUPAC Name(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCN(C)[C@H]1CCN(C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(-c3ccccn3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C36H36F3N5O2/c1-42(2)30-19-21-43(25-30)35(46)32(22-26-8-4-3-5-9-26)44(24-28-11-15-29(16-12-28)31-10-6-7-20-40-31)34(45)18-14-27-13-17-33(41-23-27)36(37,38)39/h3-18,20,23,30,32H,19,21-22,24-25H2,1-2H3/b18-14+/t30-,32-/m0/s1
InChIKeyXCOSILDMDAJLEH-UNVONACESA-N
XLogP5.98
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 67367213) is (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CN(C)[C@H]1CCN(C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(-c3ccccn3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is XCOSILDMDAJLEH-UNVONACESA-N. The full InChI is InChI=1S/C36H36F3N5O2/c1-42(2)30-19-21-43(25-30)35(46)32(22-26-8-4-3-5-9-26)44(24-28-11-15-29(16-12-28)31-10-6-7-20-40-31)34(45)18-14-27-13-17-33(41-23-27)36(37,38)39/h3-18,20,23,30,32H,19,21-22,24-25H2,1-2H3/b18-14+/t30-,32-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 627.71 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67367213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).