(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C13H12F3N4O+ — CID 7484869

IUPAC(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@@](Nc2ccc(C)c[nH+]2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C13H11F3N4O/c1-7-3-4-10(18-6-7)20-12(13(14,15)16)9(5-17)8(2)19-11(12)21/h3-4,6H,1-2H3,(H,18,20)(H,19,21)/p+1/t12-/m0/s1
InChIKeyGEXGYPIFNBWPRC-LBPRGKRZSA-O
MW297.26 g/mol
LogP1.45
Rot. Bonds2

About (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 7484869) has the molecular formula C13H12F3N4O+ and a molecular weight of 297.26 g/mol. Its IUPAC name is (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID7484869
Molecular FormulaC13H12F3N4O+
Molecular Weight297.26 g/mol
Exact Mass297.10
IUPAC Name(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@@](Nc2ccc(C)c[nH+]2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C13H11F3N4O/c1-7-3-4-10(18-6-7)20-12(13(14,15)16)9(5-17)8(2)19-11(12)21/h3-4,6H,1-2H3,(H,18,20)(H,19,21)/p+1/t12-/m0/s1
InChIKeyGEXGYPIFNBWPRC-LBPRGKRZSA-O
XLogP1.45
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 7484869) is (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is CC1=C(C#N)[C@@](Nc2ccc(C)c[nH+]2)(C(F)(F)F)C(=O)N1.
What is the InChIKey of (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is GEXGYPIFNBWPRC-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H11F3N4O/c1-7-3-4-10(18-6-7)20-12(13(14,15)16)9(5-17)8(2)19-11(12)21/h3-4,6H,1-2H3,(H,18,20)(H,19,21)/p+1/t12-/m0/s1.
What are the key properties of (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 297.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 7484869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).