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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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).