3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

C17H16F3N5O2 — CID 50991940

IUPAC3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O2/c1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyKCVSARQTGWRMQX-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.58
Rot. Bonds4

About 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991940) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
PubChem CID50991940
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O2/c1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyKCVSARQTGWRMQX-UHFFFAOYSA-N
XLogP3.58
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-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 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (CID 50991940) is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The InChIKey is KCVSARQTGWRMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-8H,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid has a molecular weight of 379.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).