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

C29H21F6N3O6 — CID 170431479

IUPAC4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCC(Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F6N3O6/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/h5-14,21H,2-4H2,1H3,(H,39,40)/t14?,21-/m0/s1
InChIKeyTZLVFWRKVNVVDO-YNNZGITBSA-N
MW621.49 g/mol
LogP7.04
Rot. Bonds7

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

4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 170431479) has the molecular formula C29H21F6N3O6 and a molecular weight of 621.49 g/mol. Its IUPAC name is 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID170431479
Molecular FormulaC29H21F6N3O6
Molecular Weight621.49 g/mol
Exact Mass621.13
IUPAC Name4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCC(Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F6N3O6/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/h5-14,21H,2-4H2,1H3,(H,39,40)/t14?,21-/m0/s1
InChIKeyTZLVFWRKVNVVDO-YNNZGITBSA-N
XLogP7.04
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.49
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 51003352
CID 51003352
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CID 135330862
CID 135330866
CID 135330866
CID 135330927
CID 135330927
CID 135331437
CID 135331437
CID 135331438
CID 135331438
CID 135331575
CID 135331575
CID 135331577
CID 135331577
CID 142428724
CID 142428724
CID 142428747
CID 142428747
CID 142428766
CID 142428766

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 170431479) is 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is CC(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-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is TZLVFWRKVNVVDO-YNNZGITBSA-N. The full InChI is InChI=1S/C29H21F6N3O6/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/h5-14,21H,2-4H2,1H3,(H,39,40)/t14?,21-/m0/s1.
What are the key properties of 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 621.49 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-1-[5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 170431479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).