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

C29H27F6N3O6 — CID 170619640

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

4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 170619640) has the molecular formula C29H27F6N3O6 and a molecular weight of 627.54 g/mol. Its IUPAC name is 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 170619640
• Molecular Formula: C29H27F6N3O6
• Molecular Weight: 627.54 g/mol
• Exact Mass: 627.18
• IUPAC Name: 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid
• SMILES: C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](OC2CCC(C(=O)O)CC2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H27F6N3O6/c1-14(16-7-10-20-22(11-16)44-29(34,35)43-20)41-23-12-17(13-36-26(23)30)38-24-19(25(37-38)28(31,32)33)3-2-4-21(24)42-18-8-5-15(6-9-18)27(39)40/h7,10-15,18,21H,2-6,8-9H2,1H3,(H,39,40)/t14-,15?,18?,21+/m0/s1
• InChIKey: ZKRXUGFPLITMOI-QMLWVGJDSA-N
• XLogP: 6.92
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid (CID 170619640) is 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](OC2CCC(C(=O)O)CC2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2.

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

The InChIKey is ZKRXUGFPLITMOI-QMLWVGJDSA-N. The full InChI is InChI=1S/C29H27F6N3O6/c1-14(16-7-10-20-22(11-16)44-29(34,35)43-20)41-23-12-17(13-36-26(23)30)38-24-19(25(37-38)28(31,32)33)3-2-4-21(24)42-18-8-5-15(6-9-18)27(39)40/h7,10-15,18,21H,2-6,8-9H2,1H3,(H,39,40)/t14-,15?,18?,21+/m0/s1.

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

4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 627.54 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).