4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid

C31H29F6N3O6 — CID 170619596

IUPAC4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](OC24CCC(C(=O)O)(CC2)CC4)CCC3)cc(F)n1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C31H29F6N3O6/c1-16(17-5-6-20-22(13-17)46-31(36,37)45-20)43-24-15-18(14-23(32)38-24)40-25-19(26(39-40)30(33,34)35)3-2-4-21(25)44-29-10-7-28(8-11-29,9-12-29)27(41)42/h5-6,13-16,21H,2-4,7-12H2,1H3,(H,41,42)/t16-,21+,28?,29?/m0/s1
InChIKeyRSRBYAWVYSRHAI-AZDBYXKCSA-N
MW653.58 g/mol
LogP7.46
Rot. Bonds7

About 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 170619596) has the molecular formula C31H29F6N3O6 and a molecular weight of 653.58 g/mol. Its IUPAC name is 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID170619596
Molecular FormulaC31H29F6N3O6
Molecular Weight653.58 g/mol
Exact Mass653.20
IUPAC Name4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](OC24CCC(C(=O)O)(CC2)CC4)CCC3)cc(F)n1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C31H29F6N3O6/c1-16(17-5-6-20-22(13-17)46-31(36,37)45-20)43-24-15-18(14-23(32)38-24)40-25-19(26(39-40)30(33,34)35)3-2-4-21(25)44-29-10-7-28(8-11-29,9-12-29)27(41)42/h5-6,13-16,21H,2-4,7-12H2,1H3,(H,41,42)/t16-,21+,28?,29?/m0/s1
InChIKeyRSRBYAWVYSRHAI-AZDBYXKCSA-N
XLogP7.46
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid (CID 170619596) is 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](OC24CCC(C(=O)O)(CC2)CC4)CCC3)cc(F)n1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is RSRBYAWVYSRHAI-AZDBYXKCSA-N. The full InChI is InChI=1S/C31H29F6N3O6/c1-16(17-5-6-20-22(13-17)46-31(36,37)45-20)43-24-15-18(14-23(32)38-24)40-25-19(26(39-40)30(33,34)35)3-2-4-21(25)44-29-10-7-28(8-11-29,9-12-29)27(41)42/h5-6,13-16,21H,2-4,7-12H2,1H3,(H,41,42)/t16-,21+,28?,29?/m0/s1.
What are the key properties of 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 653.58 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 170619596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).