3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid

C37H36F3N3O5 — CID 122189708

IUPAC3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C37H36F3N3O5/c1-4-5-6-31(24-7-9-25(10-8-24)36(46)41-20-19-34(44)45)43-32-21-26(23-11-15-28(47-2)16-12-23)13-17-29(32)35(42-43)30-22-27(37(38,39)40)14-18-33(30)48-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45)
InChIKeyXCTJTYGURHKFME-UHFFFAOYSA-N
MW659.71 g/mol
LogP8.39
Rot. Bonds13

About 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 122189708) has the molecular formula C37H36F3N3O5 and a molecular weight of 659.71 g/mol. Its IUPAC name is 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
PubChem CID122189708
Molecular FormulaC37H36F3N3O5
Molecular Weight659.71 g/mol
Exact Mass659.26
IUPAC Name3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C37H36F3N3O5/c1-4-5-6-31(24-7-9-25(10-8-24)36(46)41-20-19-34(44)45)43-32-21-26(23-11-15-28(47-2)16-12-23)13-17-29(32)35(42-43)30-22-27(37(38,39)40)14-18-33(30)48-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45)
InChIKeyXCTJTYGURHKFME-UHFFFAOYSA-N
XLogP8.39
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 122189708) is 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is XCTJTYGURHKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O5/c1-4-5-6-31(24-7-9-25(10-8-24)36(46)41-20-19-34(44)45)43-32-21-26(23-11-15-28(47-2)16-12-23)13-17-29(32)35(42-43)30-22-27(37(38,39)40)14-18-33(30)48-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45).
What are the key properties of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 659.71 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).