4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

C31H26F3N3O5 — CID 155322761

About 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 155322761) has the molecular formula C31H26F3N3O5 and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• PubChem CID: 155322761
• Molecular Formula: C31H26F3N3O5
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.18
• IUPAC Name: 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OCC2
• InChI: InChI=1S/C31H26F3N3O5/c1-36(21-11-8-18-14-15-41-26(18)17-21)29(38)20-4-2-5-22(16-20)37-27-24(28(35-37)31(32,33)34)6-3-7-25(27)42-23-12-9-19(10-13-23)30(39)40/h2,4-5,8-13,16-17,25H,3,6-7,14-15H2,1H3,(H,39,40)/t25-/m0/s1
• InChIKey: PYFMAWIFWQOZDH-VWLOTQADSA-N
• XLogP: 6.26
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 155322761) is 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OCC2.

What is the InChIKey of 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The InChIKey is PYFMAWIFWQOZDH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H26F3N3O5/c1-36(21-11-8-18-14-15-41-26(18)17-21)29(38)20-4-2-5-22(16-20)37-27-24(28(35-37)31(32,33)34)6-3-7-25(27)42-23-12-9-19(10-13-23)30(39)40/h2,4-5,8-13,16-17,25H,3,6-7,14-15H2,1H3,(H,39,40)/t25-/m0/s1.

What are the key properties of 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 577.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-1-[3-[2,3-dihydro-1-benzofuran-6-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 155322761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).