(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F3N3O2 — CID 122063693

IUPAC(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C#N)n1
InChIInChI=1S/C13H12F3N3O2/c1-7-2-9(3-8(4-17)18-7)19-5-10(12(20)21)11(6-19)13(14,15)16/h2-3,10-11H,5-6H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyQNYOGCNMCWYOKP-GHMZBOCLSA-N
MW299.25 g/mol
LogP1.96
Rot. Bonds2

About (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063693) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063693
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C#N)n1
InChIInChI=1S/C13H12F3N3O2/c1-7-2-9(3-8(4-17)18-7)19-5-10(12(20)21)11(6-19)13(14,15)16/h2-3,10-11H,5-6H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyQNYOGCNMCWYOKP-GHMZBOCLSA-N
XLogP1.96
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063693) is (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C#N)n1.
What is the InChIKey of (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QNYOGCNMCWYOKP-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-2-9(3-8(4-17)18-7)19-5-10(12(20)21)11(6-19)13(14,15)16/h2-3,10-11H,5-6H2,1H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 1.96, 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-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).