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

C24H19F3N4O2 — CID 178011985

IUPAC4-[5-(3,4-difluorophenyl)-9-fluoro-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(F)c1
InChIInChI=1S/C24H19F3N4O2/c1-24(2)12-30(15-5-3-13(4-6-15)23(32)33)22-19(9-14-11-28-29-21(14)20(22)27)31(24)16-7-8-17(25)18(26)10-16/h3-11H,12H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyKUJKMWYLBGECRO-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.75
Rot. Bonds3

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

4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011985) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011985
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[5-(3,4-difluorophenyl)-9-fluoro-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(F)c1
InChIInChI=1S/C24H19F3N4O2/c1-24(2)12-30(15-5-3-13(4-6-15)23(32)33)22-19(9-14-11-28-29-21(14)20(22)27)31(24)16-7-8-17(25)18(26)10-16/h3-11H,12H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyKUJKMWYLBGECRO-UHFFFAOYSA-N
XLogP5.75
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011985) is 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-9-fluoro-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(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is KUJKMWYLBGECRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-24(2)12-30(15-5-3-13(4-6-15)23(32)33)22-19(9-14-11-28-29-21(14)20(22)27)31(24)16-7-8-17(25)18(26)10-16/h3-11H,12H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 452.44 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-9-fluoro-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).