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

C25H22F2N4O3 — CID 178012004

IUPAC3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3cccc(C(=O)O)c3)CC2(C)C)ccc1F
InChIInChI=1S/C25H22F2N4O3/c1-25(2)13-30(16-6-4-5-14(9-16)24(32)33)23-19(10-15-12-28-29-22(15)21(23)27)31(25)17-7-8-18(26)20(11-17)34-3/h4-12H,13H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyCBWXVULVSSLMDI-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.62
Rot. Bonds4

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

3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012004) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178012004
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3cccc(C(=O)O)c3)CC2(C)C)ccc1F
InChIInChI=1S/C25H22F2N4O3/c1-25(2)13-30(16-6-4-5-14(9-16)24(32)33)23-19(10-15-12-28-29-22(15)21(23)27)31(25)17-7-8-18(26)20(11-17)34-3/h4-12H,13H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyCBWXVULVSSLMDI-UHFFFAOYSA-N
XLogP5.62
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012004) is 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is COc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3cccc(C(=O)O)c3)CC2(C)C)ccc1F.
What is the InChIKey of 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is CBWXVULVSSLMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-25(2)13-30(16-6-4-5-14(9-16)24(32)33)23-19(10-15-12-28-29-22(15)21(23)27)31(25)17-7-8-18(26)20(11-17)34-3/h4-12H,13H2,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 464.47 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).