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

C26H24F2N4O4 — CID 178011964

IUPAC4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3ccc(C(=O)O)cc3)CC2(C)C)cc(OC)c1F
InChIInChI=1S/C26H24F2N4O4/c1-26(2)13-31(16-7-5-14(6-8-16)25(33)34)24-18(9-15-12-29-30-23(15)22(24)28)32(26)17-10-19(35-3)21(27)20(11-17)36-4/h5-12H,13H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyCJNCLUBISHMNDX-UHFFFAOYSA-N
MW494.50 g/mol
LogP5.62
Rot. Bonds5

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

4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011964) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011964
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3ccc(C(=O)O)cc3)CC2(C)C)cc(OC)c1F
InChIInChI=1S/C26H24F2N4O4/c1-26(2)13-31(16-7-5-14(6-8-16)25(33)34)24-18(9-15-12-29-30-23(15)22(24)28)32(26)17-10-19(35-3)21(27)20(11-17)36-4/h5-12H,13H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyCJNCLUBISHMNDX-UHFFFAOYSA-N
XLogP5.62
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011964) is 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is COc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3ccc(C(=O)O)cc3)CC2(C)C)cc(OC)c1F.
What is the InChIKey of 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is CJNCLUBISHMNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-26(2)13-31(16-7-5-14(6-8-16)25(33)34)24-18(9-15-12-29-30-23(15)22(24)28)32(26)17-10-19(35-3)21(27)20(11-17)36-4/h5-12H,13H2,1-4H3,(H,29,30)(H,33,34).
What are the key properties of 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 494.50 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-fluoro-5-(4-fluoro-3,5-dimethoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).