(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O2 — CID 122064092

IUPAC(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(C)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-6-3-16-7(2)10(17-6)18-4-8(11(19)20)9(5-18)12(13,14)15/h3,8-9H,4-5H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyRIAMIPUNKXBMEX-RKDXNWHRSA-N
MW289.26 g/mol
LogP1.79
Rot. Bonds2

About (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064092) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064092
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(C)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-6-3-16-7(2)10(17-6)18-4-8(11(19)20)9(5-18)12(13,14)15/h3,8-9H,4-5H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyRIAMIPUNKXBMEX-RKDXNWHRSA-N
XLogP1.79
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064092) is (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cnc(C)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RIAMIPUNKXBMEX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-6-3-16-7(2)10(17-6)18-4-8(11(19)20)9(5-18)12(13,14)15/h3,8-9H,4-5H2,1-2H3,(H,19,20)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).