4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C12H8ClF3N4O — CID 3598826

IUPAC4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H8ClF3N4O/c1-6-8(4-17)11(10(21)19-6,12(14,15)16)20-9-3-2-7(13)5-18-9/h2-3,5H,1H3,(H,18,20)(H,19,21)
InChIKeyBMUWLHZLNFHEBV-UHFFFAOYSA-N
MW316.67 g/mol
LogP2.38
Rot. Bonds2

About 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 3598826) has the molecular formula C12H8ClF3N4O and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID3598826
Molecular FormulaC12H8ClF3N4O
Molecular Weight316.67 g/mol
Exact Mass316.03
IUPAC Name4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H8ClF3N4O/c1-6-8(4-17)11(10(21)19-6,12(14,15)16)20-9-3-2-7(13)5-18-9/h2-3,5H,1H3,(H,18,20)(H,19,21)
InChIKeyBMUWLHZLNFHEBV-UHFFFAOYSA-N
XLogP2.38
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloropyridin-2-yl)-2-methylpentanamide
CID 2889757
1-{2-[2-(5-Chloro-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 9864687
1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 1473895
(2S,4S)-1-(N-{2-[(5-Chloropyridin-2-yl)amino]ethyl}-glycyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44560251
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2962151
N-(tert-butylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 5701540
(3E)-1-(3-chloro-2-pyridinyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea
CID 136124386
N-(5-chloropyridin-2-yl)pentanamide
CID 654702
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297
2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
CID 3418522

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 3598826) is 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is BMUWLHZLNFHEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O/c1-6-8(4-17)11(10(21)19-6,12(14,15)16)20-9-3-2-7(13)5-18-9/h2-3,5H,1H3,(H,18,20)(H,19,21).
What are the key properties of 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 316.67 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 3598826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).