3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

C28H24F5N3O6 — CID 170431585

About 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 170431585) has the molecular formula C28H24F5N3O6 and a molecular weight of 593.51 g/mol. Its IUPAC name is 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 170431585
• Molecular Formula: C28H24F5N3O6
• Molecular Weight: 593.51 g/mol
• Exact Mass: 593.16
• IUPAC Name: 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](OC24CC(C(=O)O)(C2)C4)CCC3)ccn1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C28H24F5N3O6/c1-14(15-5-6-18-20(9-15)42-28(32,33)41-18)39-21-10-16(7-8-34-21)36-22-17(23(35-36)27(29,30)31)3-2-4-19(22)40-26-11-25(12-26,13-26)24(37)38/h5-10,14,19H,2-4,11-13H2,1H3,(H,37,38)/t14-,19-,25?,26?/m0/s1
• InChIKey: QQKRWSHOAFMHKD-ITYXEHPHSA-N
• XLogP: 6.15
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 170431585) is 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](OC24CC(C(=O)O)(C2)C4)CCC3)ccn1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is QQKRWSHOAFMHKD-ITYXEHPHSA-N. The full InChI is InChI=1S/C28H24F5N3O6/c1-14(15-5-6-18-20(9-15)42-28(32,33)41-18)39-21-10-16(7-8-34-21)36-22-17(23(35-36)27(29,30)31)3-2-4-19(22)40-26-11-25(12-26,13-26)24(37)38/h5-10,14,19H,2-4,11-13H2,1H3,(H,37,38)/t14-,19-,25?,26?/m0/s1.

What are the key properties of 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 593.51 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 170431585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).