2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C13H18F3N3O2 — CID 79876210

IUPAC2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(CCN(C)C)Nc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-8(6-7-19(2)3)17-11-9(12(20)21)4-5-10(18-11)13(14,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyYBVQXRALVURCKO-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876210) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876210
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(CCN(C)C)Nc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-8(6-7-19(2)3)17-11-9(12(20)21)4-5-10(18-11)13(14,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyYBVQXRALVURCKO-UHFFFAOYSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-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 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876210) is 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(CCN(C)C)Nc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YBVQXRALVURCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8(6-7-19(2)3)17-11-9(12(20)21)4-5-10(18-11)13(14,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).