4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C27H26F2N4O3 — CID 178012143

About 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012143) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• PubChem CID: 178012143
• Molecular Formula: C27H26F2N4O3
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• SMILES: CC(C)Oc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3ccc(C(=O)O)cc3)CC2(C)C)ccc1F
• InChI: InChI=1S/C27H26F2N4O3/c1-15(2)36-22-12-19(9-10-20(22)28)33-21-11-17-13-30-31-24(17)23(29)25(21)32(14-27(33,3)4)18-7-5-16(6-8-18)26(34)35/h5-13,15H,14H2,1-4H3,(H,30,31)(H,34,35)
• InChIKey: MEBLYEYYOJGOQZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012143) is 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CC(C)Oc1cc(N2c3cc4cn[nH]c4c(F)c3N(c3ccc(C(=O)O)cc3)CC2(C)C)ccc1F.

What is the InChIKey of 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The InChIKey is MEBLYEYYOJGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-15(2)36-22-12-19(9-10-20(22)28)33-21-11-17-13-30-31-24(17)23(29)25(21)32(14-27(33,3)4)18-7-5-16(6-8-18)26(34)35/h5-13,15H,14H2,1-4H3,(H,30,31)(H,34,35).

What are the key properties of 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).