3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

C32H33F6N3O6 — CID 170619803

About 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 170619803) has the molecular formula C32H33F6N3O6 and a molecular weight of 669.62 g/mol. Its IUPAC name is 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 170619803
• Molecular Formula: C32H33F6N3O6
• Molecular Weight: 669.62 g/mol
• Exact Mass: 669.23
• IUPAC Name: 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C[C@@H](C)C1=CC2=C(CC1(C)F)OC(F)(F)O2)Oc1cncc(-n2nc(C(F)(F)F)c3c2[C@@H](OC24CC(C(=O)O)(C2)C4)CCC3)c1
• InChI: InChI=1S/C32H33F6N3O6/c1-16(21-9-23-24(10-28(21,3)33)47-32(37,38)46-23)7-17(2)44-19-8-18(11-39-12-19)41-25-20(26(40-41)31(34,35)36)5-4-6-22(25)45-30-13-29(14-30,15-30)27(42)43/h8-9,11-12,16-17,22H,4-7,10,13-15H2,1-3H3,(H,42,43)/t16-,17?,22+,28?,29?,30?/m1/s1
• InChIKey: UUDXXILWLDNHFQ-GXGQCRMRSA-N
• XLogP: 7.35
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.62
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 170619803) is 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

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

The canonical SMILES for 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C[C@@H](C)C1=CC2=C(CC1(C)F)OC(F)(F)O2)Oc1cncc(-n2nc(C(F)(F)F)c3c2[C@@H](OC24CC(C(=O)O)(C2)C4)CCC3)c1.

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

The InChIKey is UUDXXILWLDNHFQ-GXGQCRMRSA-N. The full InChI is InChI=1S/C32H33F6N3O6/c1-16(21-9-23-24(10-28(21,3)33)47-32(37,38)46-23)7-17(2)44-19-8-18(11-39-12-19)41-25-20(26(40-41)31(34,35)36)5-4-6-22(25)45-30-13-29(14-30,15-30)27(42)43/h8-9,11-12,16-17,22H,4-7,10,13-15H2,1-3H3,(H,42,43)/t16-,17?,22+,28?,29?,30?/m1/s1.

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

3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 669.62 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-3-(trifluoromethyl)-1-[5-[(4R)-4-(2,2,6-trifluoro-6-methyl-7H-1,3-benzodioxol-5-yl)pentan-2-yl]oxy-3-pyridinyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 170619803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).