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

C37H34F4N8O4 — CID 160581033

IUPAC2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-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(F)cn1
InChIInChI=1S/C19H17F3N4O2.C18H17FN4O2/c1-10(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;1-10(2)23(3)17-16(14-7-5-12(19)9-20-14)21-13-6-4-11(18(24)25)8-15(13)22-17/h4-10H,1-3H3,(H,27,28);4-10H,1-3H3,(H,24,25)
InChIKeyRBUADQBSIMWWDG-UHFFFAOYSA-N
MW730.72 g/mol
LogP7.63
Rot. Bonds8

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

2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid (PubChem CID 160581033) has the molecular formula C37H34F4N8O4 and a molecular weight of 730.72 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid
PubChem CID160581033
Molecular FormulaC37H34F4N8O4
Molecular Weight730.72 g/mol
Exact Mass730.26
IUPAC Name2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-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(F)cn1
InChIInChI=1S/C19H17F3N4O2.C18H17FN4O2/c1-10(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;1-10(2)23(3)17-16(14-7-5-12(19)9-20-14)21-13-6-4-11(18(24)25)8-15(13)22-17/h4-10H,1-3H3,(H,27,28);4-10H,1-3H3,(H,24,25)
InChIKeyRBUADQBSIMWWDG-UHFFFAOYSA-N
XLogP7.63
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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-(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
2-(3-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991307
2-(2-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991308
(S)-2-(4-Fluorophenyl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991311

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid (CID 160581033) is 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-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(F)cn1.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid?
The InChIKey is RBUADQBSIMWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2.C18H17FN4O2/c1-10(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;1-10(2)23(3)17-16(14-7-5-12(19)9-20-14)21-13-6-4-11(18(24)25)8-15(13)22-17/h4-10H,1-3H3,(H,27,28);4-10H,1-3H3,(H,24,25).
What are the key properties of 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid?
2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid has a molecular weight of 730.72 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 160581033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).