(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid

C13H10F3N3O3 — CID 171783019

IUPAC(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C(=O)CC[C@H]2C(=O)O)n1
InChIInChI=1S/C13H10F3N3O3/c1-6-4-8(13(14,15)16)7(5-17)11(18-6)19-9(12(21)22)2-3-10(19)20/h4,9H,2-3H2,1H3,(H,21,22)/t9-/m0/s1
InChIKeyWDXLIBRMAJBBDN-VIFPVBQESA-N
MW313.24 g/mol
LogP1.86
Rot. Bonds2

About (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 171783019) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID171783019
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C(=O)CC[C@H]2C(=O)O)n1
InChIInChI=1S/C13H10F3N3O3/c1-6-4-8(13(14,15)16)7(5-17)11(18-6)19-9(12(21)22)2-3-10(19)20/h4,9H,2-3H2,1H3,(H,21,22)/t9-/m0/s1
InChIKeyWDXLIBRMAJBBDN-VIFPVBQESA-N
XLogP1.86
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
1-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67775314
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 175520732
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46812435
6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
1-(6-methyl-3-pyridinyl)-5-oxopyrrolidine-2-carboxylic acid
CID 171100779
6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile
CID 166271407
5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 68755890
(2S)-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 67456864
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid (CID 171783019) is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)c(C#N)c(N2C(=O)CC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WDXLIBRMAJBBDN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-6-4-8(13(14,15)16)7(5-17)11(18-6)19-9(12(21)22)2-3-10(19)20/h4,9H,2-3H2,1H3,(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171783019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).