(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H10F3N3O2 — CID 122063676

IUPAC(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)10-6-18(5-9(10)11(19)20)8-1-2-17-7(3-8)4-16/h1-3,9-10H,5-6H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyMAOJHHYNSJXQFB-NXEZZACHSA-N
MW285.23 g/mol
LogP1.65
Rot. Bonds2

About (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063676) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063676
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)10-6-18(5-9(10)11(19)20)8-1-2-17-7(3-8)4-16/h1-3,9-10H,5-6H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyMAOJHHYNSJXQFB-NXEZZACHSA-N
XLogP1.65
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063693
4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carbonitrile
CID 62491625
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
3-[1-(2-cyano-4-pyridinyl)piperidin-4-yl]propanoic acid
CID 62924471
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
2-[1-(2-cyano-4-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197733
4-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 104892898
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
4-(4-hydroxypiperidin-1-yl)pyridine-2-carbonitrile
CID 62492159
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138057987
4-(3-fluoropiperidin-1-yl)pyridine-2-carbonitrile
CID 126772752

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063676) is (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1.
What is the InChIKey of (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MAOJHHYNSJXQFB-NXEZZACHSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)10-6-18(5-9(10)11(19)20)8-1-2-17-7(3-8)4-16/h1-3,9-10H,5-6H2,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).