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

C36H35F3N4O5 — CID 122189716

IUPAC3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-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)nc3)cc21
InChIInChI=1S/C36H35F3N4O5/c1-4-5-6-29(22-7-9-23(10-8-22)35(46)40-18-17-33(44)45)43-30-19-24(25-12-16-32(48-3)41-21-25)11-14-27(30)34(42-43)28-20-26(36(37,38)39)13-15-31(28)47-2/h7-16,19-21,29H,4-6,17-18H2,1-3H3,(H,40,46)(H,44,45)
InChIKeyYPIUGMFQHBZWOR-UHFFFAOYSA-N
MW660.69 g/mol
LogP7.79
Rot. Bonds13

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

3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 122189716) has the molecular formula C36H35F3N4O5 and a molecular weight of 660.69 g/mol. Its IUPAC name is 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
PubChem CID122189716
Molecular FormulaC36H35F3N4O5
Molecular Weight660.69 g/mol
Exact Mass660.26
IUPAC Name3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-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)nc3)cc21
InChIInChI=1S/C36H35F3N4O5/c1-4-5-6-29(22-7-9-23(10-8-22)35(46)40-18-17-33(44)45)43-30-19-24(25-12-16-32(48-3)41-21-25)11-14-27(30)34(42-43)28-20-26(36(37,38)39)13-15-31(28)47-2/h7-16,19-21,29H,4-6,17-18H2,1-3H3,(H,40,46)(H,44,45)
InChIKeyYPIUGMFQHBZWOR-UHFFFAOYSA-N
XLogP7.79
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 141736367
3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 44473146
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714
(+/-)-3-(4-(1-(4-(2H-indazol-2-yl)phenoxy)butyl)benzamido)propanoic acid
CID 68157252
2,5-dimethyl-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188591
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304088
3-[[5-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304173
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylpyrazol-4-yl)benzoic acid
CID 145957310
3-[[4-[1-[5-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189569
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189570
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189572

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 122189716) is 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-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)nc3)cc21.
What is the InChIKey of 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is YPIUGMFQHBZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O5/c1-4-5-6-29(22-7-9-23(10-8-22)35(46)40-18-17-33(44)45)43-30-19-24(25-12-16-32(48-3)41-21-25)11-14-27(30)34(42-43)28-20-26(36(37,38)39)13-15-31(28)47-2/h7-16,19-21,29H,4-6,17-18H2,1-3H3,(H,40,46)(H,44,45).
What are the key properties of 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 660.69 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-(6-methoxy-3-pyridinyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).