2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C19H17F2N3O2 — CID 50991118

IUPAC2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2/c1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18/h4-10H,1-3H3,(H,25,26)
InChIKeyZWCJLTGYJAFRFZ-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.12
Rot. Bonds4

About 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991118) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991118
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2/c1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18/h4-10H,1-3H3,(H,25,26)
InChIKeyZWCJLTGYJAFRFZ-UHFFFAOYSA-N
XLogP4.12
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991118) is 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is ZWCJLTGYJAFRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18/h4-10H,1-3H3,(H,25,26).
What are the key properties of 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).