(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide

C12H13F3N6O — CID 94183657

IUPAC(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N6O/c1-16-10(22)7-3-2-6-20(7)9-5-4-8-17-18-11(12(13,14)15)21(8)19-9/h4-5,7H,2-3,6H2,1H3,(H,16,22)/t7-/m0/s1
InChIKeyCLWRTDRBRZFUPD-ZETCQYMHSA-N
MW314.27 g/mol
LogP0.86
Rot. Bonds2

About (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide

(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 94183657) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide
PubChem CID94183657
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N6O/c1-16-10(22)7-3-2-6-20(7)9-5-4-8-17-18-11(12(13,14)15)21(8)19-9/h4-5,7H,2-3,6H2,1H3,(H,16,22)/t7-/m0/s1
InChIKeyCLWRTDRBRZFUPD-ZETCQYMHSA-N
XLogP0.86
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide 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 (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide (CID 94183657) is (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is CLWRTDRBRZFUPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-16-10(22)7-3-2-6-20(7)9-5-4-8-17-18-11(12(13,14)15)21(8)19-9/h4-5,7H,2-3,6H2,1H3,(H,16,22)/t7-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide?
(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 94183657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).