4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C25H19F5N4O2 — CID 178012103

IUPAC4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H19F5N4O2/c1-24(2)12-33(15-5-3-13(4-6-15)23(35)36)22-19(9-14-11-31-32-21(14)20(22)27)34(24)16-7-8-18(26)17(10-16)25(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,35,36)
InChIKeySLELFJMRGNWUSO-UHFFFAOYSA-N
MW502.44 g/mol
LogP6.63
Rot. Bonds3

About 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012103) has the molecular formula C25H19F5N4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178012103
Molecular FormulaC25H19F5N4O2
Molecular Weight502.44 g/mol
Exact Mass502.14
IUPAC Name4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H19F5N4O2/c1-24(2)12-33(15-5-3-13(4-6-15)23(35)36)22-19(9-14-11-31-32-21(14)20(22)27)34(24)16-7-8-18(26)17(10-16)25(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,35,36)
InChIKeySLELFJMRGNWUSO-UHFFFAOYSA-N
XLogP6.63
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012103) is 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CC1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is SLELFJMRGNWUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O2/c1-24(2)12-33(15-5-3-13(4-6-15)23(35)36)22-19(9-14-11-31-32-21(14)20(22)27)34(24)16-7-8-18(26)17(10-16)25(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,35,36).
What are the key properties of 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 502.44 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).