(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide

C33H31F4N5O — CID 144916320

IUPAC(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
SMILES[H]/N=C(\C)c1cccc(N/C(=C\C(=C)C(F)(F)F)C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)c1
InChIInChI=1S/C33H31F4N5O/c1-20(33(35,36)37)16-30(41-27-5-3-4-24(17-27)21(2)39)31(43)42-29-18-26(12-13-28(29)34)32(40,15-14-22-6-7-22)25-10-8-23(19-38)9-11-25/h3-5,8-13,16-18,22,39,41H,1,6-7,14-15,40H2,2H3,(H,42,43)/b30-16-,39-21+
InChIKeyOXFYHZJHMXALIG-VAPSPGCESA-N
MW589.64 g/mol
LogP7.53
Rot. Bonds11

About (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide

(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide (PubChem CID 144916320) has the molecular formula C33H31F4N5O and a molecular weight of 589.64 g/mol. Its IUPAC name is (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
PubChem CID144916320
Molecular FormulaC33H31F4N5O
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Name(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
SMILES[H]/N=C(\C)c1cccc(N/C(=C\C(=C)C(F)(F)F)C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)c1
InChIInChI=1S/C33H31F4N5O/c1-20(33(35,36)37)16-30(41-27-5-3-4-24(17-27)21(2)39)31(43)42-29-18-26(12-13-28(29)34)32(40,15-14-22-6-7-22)25-10-8-23(19-38)9-11-25/h3-5,8-13,16-18,22,39,41H,1,6-7,14-15,40H2,2H3,(H,42,43)/b30-16-,39-21+
InChIKeyOXFYHZJHMXALIG-VAPSPGCESA-N
XLogP7.53
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
CID 144917047
3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
CID 144916453
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
CID 160994176
tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
CID 144916607
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-cyanophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359523
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol
CID 145286687
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide
CID 140777581
(2R,4S)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359482
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359547
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-3-phenylpyrrolidine-1-carboxamide
CID 145286605

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide?
The IUPAC name of (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide (CID 144916320) is (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide?
The canonical SMILES for (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide is [H]/N=C(\C)c1cccc(N/C(=C\C(=C)C(F)(F)F)C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)c1.
What is the InChIKey of (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide?
The InChIKey is OXFYHZJHMXALIG-VAPSPGCESA-N. The full InChI is InChI=1S/C33H31F4N5O/c1-20(33(35,36)37)16-30(41-27-5-3-4-24(17-27)21(2)39)31(43)42-29-18-26(12-13-28(29)34)32(40,15-14-22-6-7-22)25-10-8-23(19-38)9-11-25/h3-5,8-13,16-18,22,39,41H,1,6-7,14-15,40H2,2H3,(H,42,43)/b30-16-,39-21+.
What are the key properties of (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide?
(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide has a molecular weight of 589.64 g/mol, XLogP of 7.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide is sourced from PubChem (CID 144916320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).