(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H17F3N4O2 — CID 122063801

IUPAC(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1CC
InChIInChI=1S/C15H17F3N4O2/c1-3-8-9(5-19)13(21-20-12(8)4-2)22-6-10(14(23)24)11(7-22)15(16,17)18/h10-11H,3-4,6-7H2,1-2H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyQNUNUMXVMXCLRE-GHMZBOCLSA-N
MW342.32 g/mol
LogP2.17
Rot. Bonds4

About (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063801) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063801
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1CC
InChIInChI=1S/C15H17F3N4O2/c1-3-8-9(5-19)13(21-20-12(8)4-2)22-6-10(14(23)24)11(7-22)15(16,17)18/h10-11H,3-4,6-7H2,1-2H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyQNUNUMXVMXCLRE-GHMZBOCLSA-N
XLogP2.17
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-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-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063801) is (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1CC.
What is the InChIKey of (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QNUNUMXVMXCLRE-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-3-8-9(5-19)13(21-20-12(8)4-2)22-6-10(14(23)24)11(7-22)15(16,17)18/h10-11H,3-4,6-7H2,1-2H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).