3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid

C38H34F6N8O4 — CID 159583405

IUPAC3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)cn1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C19H17F3N4O2/c1-10(2)26(3)17-16(12-5-7-15(23-9-12)19(20,21)22)24-13-6-4-11(18(27)28)8-14(13)25-17;1-10(2)26(3)17-16(14-7-5-12(9-23-14)19(20,21)22)24-13-6-4-11(18(27)28)8-15(13)25-17/h2*4-10H,1-3H3,(H,27,28)
InChIKeyMJHPLUZCGAROCB-UHFFFAOYSA-N
MW780.73 g/mol
LogP8.51
Rot. Bonds8

About 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid (PubChem CID 159583405) has the molecular formula C38H34F6N8O4 and a molecular weight of 780.73 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid
PubChem CID159583405
Molecular FormulaC38H34F6N8O4
Molecular Weight780.73 g/mol
Exact Mass780.26
IUPAC Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)cn1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C19H17F3N4O2/c1-10(2)26(3)17-16(12-5-7-15(23-9-12)19(20,21)22)24-13-6-4-11(18(27)28)8-14(13)25-17;1-10(2)26(3)17-16(14-7-5-12(9-23-14)19(20,21)22)24-13-6-4-11(18(27)28)8-15(13)25-17/h2*4-10H,1-3H3,(H,27,28)
InChIKeyMJHPLUZCGAROCB-UHFFFAOYSA-N
XLogP8.51
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.73
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
CID 49863891
2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50922674
3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(Isopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991019
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
3-(Cyclopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991023
3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991024
2-(3,4-Difluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991118
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
(R)-3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991211
(R)-2-Phenyl-3-(2-(trifluoromethyl)pyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991305

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid (CID 159583405) is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)cn1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid?
The InChIKey is MJHPLUZCGAROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17F3N4O2/c1-10(2)26(3)17-16(12-5-7-15(23-9-12)19(20,21)22)24-13-6-4-11(18(27)28)8-14(13)25-17;1-10(2)26(3)17-16(14-7-5-12(9-23-14)19(20,21)22)24-13-6-4-11(18(27)28)8-15(13)25-17/h2*4-10H,1-3H3,(H,27,28).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid has a molecular weight of 780.73 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 159583405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).