(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide

C21H19F3N6O — CID 143999760

IUPAC(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide
SMILESC=C/C(C(N)=O)=C(\C=C(/C)Nc1cc(C#N)ccn1)NCc1cnccc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-3-16(20(26)31)18(8-13(2)30-19-9-14(10-25)4-7-28-19)29-12-15-11-27-6-5-17(15)21(22,23)24/h3-9,11,29H,1,12H2,2H3,(H2,26,31)(H,28,30)/b13-8+,18-16-
InChIKeyCPXQBBLPPAHUCA-UXCAYTPMSA-N
MW428.42 g/mol
LogP3.40
Rot. Bonds8

About (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide

(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide (PubChem CID 143999760) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide
PubChem CID143999760
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide
SMILESC=C/C(C(N)=O)=C(\C=C(/C)Nc1cc(C#N)ccn1)NCc1cnccc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-3-16(20(26)31)18(8-13(2)30-19-9-14(10-25)4-7-28-19)29-12-15-11-27-6-5-17(15)21(22,23)24/h3-9,11,29H,1,12H2,2H3,(H2,26,31)(H,28,30)/b13-8+,18-16-
InChIKeyCPXQBBLPPAHUCA-UXCAYTPMSA-N
XLogP3.40
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-cyano-2-pyridinyl)methyl]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
CID 58440227
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
1-[4-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 115009240
N-[1-(3-cyanophenyl)cyclopropyl]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide
CID 122153691
2-[(2-amino-2-methylpropyl)amino]pyridine-4-carbonitrile
CID 115303626
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
CID 162559576
2-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 62880130
ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
CID 149061804
1-(4-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 56675716
(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 155259828
2-acetamido-N-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509581

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide (CID 143999760) is (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide is C=C/C(C(N)=O)=C(\C=C(/C)Nc1cc(C#N)ccn1)NCc1cnccc1C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide?
The InChIKey is CPXQBBLPPAHUCA-UXCAYTPMSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-3-16(20(26)31)18(8-13(2)30-19-9-14(10-25)4-7-28-19)29-12-15-11-27-6-5-17(15)21(22,23)24/h3-9,11,29H,1,12H2,2H3,(H2,26,31)(H,28,30)/b13-8+,18-16-.
What are the key properties of (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide?
(2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide has a molecular weight of 428.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(4-cyano-2-pyridinyl)amino]-2-ethenyl-3-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]hexa-2,4-dienamide is sourced from PubChem (CID 143999760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).