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

C29H21F6N3O6 — CID 170619534

IUPAC4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESC[C@H](Oc1cncc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1cc2c(cc1F)OC(F)(F)O2
InChIInChI=1S/C29H21F6N3O6/c1-14(20-10-23-24(11-21(20)30)44-29(34,35)43-23)41-18-9-16(12-36-13-18)38-25-19(26(37-38)28(31,32)33)3-2-4-22(25)42-17-7-5-15(6-8-17)27(39)40/h5-14,22H,2-4H2,1H3,(H,39,40)/t14-,22-/m0/s1
InChIKeyFEBLWJPQRYZBSY-FPTDNZKUSA-N
MW621.49 g/mol
LogP7.04
Rot. Bonds7

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

4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 170619534) has the molecular formula C29H21F6N3O6 and a molecular weight of 621.49 g/mol. Its IUPAC name is 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID170619534
Molecular FormulaC29H21F6N3O6
Molecular Weight621.49 g/mol
Exact Mass621.13
IUPAC Name4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESC[C@H](Oc1cncc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1cc2c(cc1F)OC(F)(F)O2
InChIInChI=1S/C29H21F6N3O6/c1-14(20-10-23-24(11-21(20)30)44-29(34,35)43-23)41-18-9-16(12-36-13-18)38-25-19(26(37-38)28(31,32)33)3-2-4-22(25)42-17-7-5-15(6-8-17)27(39)40/h5-14,22H,2-4H2,1H3,(H,39,40)/t14-,22-/m0/s1
InChIKeyFEBLWJPQRYZBSY-FPTDNZKUSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 170619534) is 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is C[C@H](Oc1cncc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1cc2c(cc1F)OC(F)(F)O2.
What is the InChIKey of 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is FEBLWJPQRYZBSY-FPTDNZKUSA-N. The full InChI is InChI=1S/C29H21F6N3O6/c1-14(20-10-23-24(11-21(20)30)44-29(34,35)43-23)41-18-9-16(12-36-13-18)38-25-19(26(37-38)28(31,32)33)3-2-4-22(25)42-17-7-5-15(6-8-17)27(39)40/h5-14,22H,2-4H2,1H3,(H,39,40)/t14-,22-/m0/s1.
What are the key properties of 4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[(7S)-1-[5-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-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-[(1S)-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)ethoxy]-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 170619534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).