1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone

C21H17F3N4O — CID 145002592

IUPAC1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
SMILES[H]/N=C/c1c(Nc2cccc(C)n2)cc(-c2cccc(C(C)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-12-5-3-8-20(26-12)28-19-10-14(9-16(15(19)11-25)21(22,23)24)18-7-4-6-17(27-18)13(2)29/h3-11,25H,1-2H3,(H,26,28)/b25-11+
InChIKeyAYRCHVZNQSPUIY-OPEKNORGSA-N
MW398.39 g/mol
LogP5.41
Rot. Bonds5

About 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone

1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone (PubChem CID 145002592) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
PubChem CID145002592
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
SMILES[H]/N=C/c1c(Nc2cccc(C)n2)cc(-c2cccc(C(C)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-12-5-3-8-20(26-12)28-19-10-14(9-16(15(19)11-25)21(22,23)24)18-7-4-6-17(27-18)13(2)29/h3-11,25H,1-2H3,(H,26,28)/b25-11+
InChIKeyAYRCHVZNQSPUIY-OPEKNORGSA-N
XLogP5.41
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate
CID 145002388
N-[5-[6-(1-aminoethyl)-2-pyridinyl]-2-methanimidoyl-3-propan-2-ylphenyl]-6-methylpyridin-2-amine
CID 145002319
1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
CID 145002617
N-[5-[6-(1-aminoethyl)-2-pyridinyl]-2-methanimidoylphenyl]-6-methylpyridin-2-amine
CID 145002545
N-(5-bromo-2-methanimidoylphenyl)-6-methylpyridin-2-amine;ethane
CID 145002499
[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium
CID 145002281
1-[6-(4-tert-butylphenyl)-2-pyridinyl]ethanone
CID 118588185
(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 142650934
[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol
CID 145002510
[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamic acid
CID 118664010
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
CID 86093047
(NZ)-N-[1-[6-[4-methanimidoyl-3-[(1-methylpyrazol-3-yl)amino]phenyl]-2-pyridinyl]ethylidene]hydroxylamine
CID 145002618

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone (CID 145002592) is 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone is [H]/N=C/c1c(Nc2cccc(C)n2)cc(-c2cccc(C(C)=O)n2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?
The InChIKey is AYRCHVZNQSPUIY-OPEKNORGSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-5-3-8-20(26-12)28-19-10-14(9-16(15(19)11-25)21(22,23)24)18-7-4-6-17(27-18)13(2)29/h3-11,25H,1-2H3,(H,26,28)/b25-11+.
What are the key properties of 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?
1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone has a molecular weight of 398.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 145002592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).