(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H15F3N4O3 — CID 166254691

IUPAC(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C(F)(F)F)C2)nn1
InChIInChI=1S/C13H15F3N4O3/c1-19(2)10-4-3-9(17-18-10)11(21)20-5-7(12(22)23)8(6-20)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)/t7-,8-/m0/s1
InChIKeyLQUSHBILOYHIFE-YUMQZZPRSA-N
MW332.28 g/mol
LogP0.88
Rot. Bonds3

About (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166254691) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166254691
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C(F)(F)F)C2)nn1
InChIInChI=1S/C13H15F3N4O3/c1-19(2)10-4-3-9(17-18-10)11(21)20-5-7(12(22)23)8(6-20)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)/t7-,8-/m0/s1
InChIKeyLQUSHBILOYHIFE-YUMQZZPRSA-N
XLogP0.88
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166254691) is (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C(F)(F)F)C2)nn1.
What is the InChIKey of (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LQUSHBILOYHIFE-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-19(2)10-4-3-9(17-18-10)11(21)20-5-7(12(22)23)8(6-20)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)/t7-,8-/m0/s1.
What are the key properties of (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166254691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).