2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C12H9F3N4O — CID 3885378

IUPAC2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(Nc2ccccn2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H9F3N4O/c1-7-8(6-16)11(10(20)18-7,12(13,14)15)19-9-4-2-3-5-17-9/h2-5H,1H3,(H,17,19)(H,18,20)
InChIKeyPFFPSHGDFKSAKG-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.72
Rot. Bonds2

About 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 3885378) has the molecular formula C12H9F3N4O and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID3885378
Molecular FormulaC12H9F3N4O
Molecular Weight282.22 g/mol
Exact Mass282.07
IUPAC Name2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(Nc2ccccn2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H9F3N4O/c1-7-8(6-16)11(10(20)18-7,12(13,14)15)19-9-4-2-3-5-17-9/h2-5H,1H3,(H,17,19)(H,18,20)
InChIKeyPFFPSHGDFKSAKG-UHFFFAOYSA-N
XLogP1.72
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 3598826
methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7299266
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
(5S)-3-(4-fluorophenyl)-5-(pyridin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 2054495
2-cyano-2-methyl-N-pyridin-2-ylpropanamide
CID 60778942
(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 7291518
3,3,3-trifluoro-N-pyridin-2-yl-2,2-bis(trifluoromethyl)propanamide
CID 71672608
6-methyl-2-oxo-4-pyridin-2-yl-1H-pyridine-3-carbonitrile
CID 82470815
2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
CID 16763964
5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione
CID 22918438
2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 21293070
4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
CID 6609951

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 3885378) is 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is CC1=C(C#N)C(Nc2ccccn2)(C(F)(F)F)C(=O)N1.
What is the InChIKey of 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is PFFPSHGDFKSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c1-7-8(6-16)11(10(20)18-7,12(13,14)15)19-9-4-2-3-5-17-9/h2-5H,1H3,(H,17,19)(H,18,20).
What are the key properties of 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 282.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 3885378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).