4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid

C30H24F5N3O6 — CID 175970626

About 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid

4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid (PubChem CID 175970626) has the molecular formula C30H24F5N3O6 and a molecular weight of 617.53 g/mol. Its IUPAC name is 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid
• PubChem CID: 175970626
• Molecular Formula: C30H24F5N3O6
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid
• SMILES: C[C@H](Oc1cccc(-c2nn(CC(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)n1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C30H24F5N3O6/c1-16(18-10-13-22-24(14-18)44-30(34,35)43-22)41-25-7-2-4-20(36-25)27-26-21(38(37-27)15-29(31,32)33)5-3-6-23(26)42-19-11-8-17(9-12-19)28(39)40/h2,4,7-14,16,23H,3,5-6,15H2,1H3,(H,39,40)/t16-,23-/m0/s1
• InChIKey: RXSGHGAESKUGMG-HJPURHCSSA-N
• XLogP: 7.12
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid (CID 175970626) is 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid is C[C@H](Oc1cccc(-c2nn(CC(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)n1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid?

The InChIKey is RXSGHGAESKUGMG-HJPURHCSSA-N. The full InChI is InChI=1S/C30H24F5N3O6/c1-16(18-10-13-22-24(14-18)44-30(34,35)43-22)41-25-7-2-4-20(36-25)27-26-21(38(37-27)15-29(31,32)33)5-3-6-23(26)42-19-11-8-17(9-12-19)28(39)40/h2,4,7-14,16,23H,3,5-6,15H2,1H3,(H,39,40)/t16-,23-/m0/s1.

What are the key properties of 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid?

4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid has a molecular weight of 617.53 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-3-[6-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-4-yl]oxy]benzoic acid is sourced from PubChem (CID 175970626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).