4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C25H22F2N4O3 — CID 178011984

IUPAC4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O3/c1-25(14-34-2)13-30(18-7-3-15(4-8-18)24(32)33)23-20(11-16-12-28-29-22(16)21(23)27)31(25)19-9-5-17(26)6-10-19/h3-12H,13-14H2,1-2H3,(H,28,29)(H,32,33)/t25-/m1/s1
InChIKeyYOULLPKSQMXQLK-RUZDIDTESA-N
MW464.47 g/mol
LogP5.23
Rot. Bonds5

About 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011984) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011984
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O3/c1-25(14-34-2)13-30(18-7-3-15(4-8-18)24(32)33)23-20(11-16-12-28-29-22(16)21(23)27)31(25)19-9-5-17(26)6-10-19/h3-12H,13-14H2,1-2H3,(H,28,29)(H,32,33)/t25-/m1/s1
InChIKeyYOULLPKSQMXQLK-RUZDIDTESA-N
XLogP5.23
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011984) is 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is COC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)cc1.
What is the InChIKey of 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is YOULLPKSQMXQLK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-25(14-34-2)13-30(18-7-3-15(4-8-18)24(32)33)23-20(11-16-12-28-29-22(16)21(23)27)31(25)19-9-5-17(26)6-10-19/h3-12H,13-14H2,1-2H3,(H,28,29)(H,32,33)/t25-/m1/s1.
What are the key properties of 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 464.47 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-9-fluoro-5-(4-fluorophenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).