3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C36H34F3N3O4 — CID 122189574

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cccc(-c3ccc(C)cc3)c21
InChIInChI=1S/C36H34F3N3O4/c1-4-6-30(24-13-15-25(16-14-24)35(45)40-20-19-32(43)44)42-34-27(23-11-9-22(2)10-12-23)7-5-8-28(34)33(41-42)29-21-26(36(37,38)39)17-18-31(29)46-3/h5,7-18,21,30H,4,6,19-20H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyBGEYEXXYPCZGEW-UHFFFAOYSA-N
MW629.68 g/mol
LogP8.30
Rot. Bonds11

About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189574) has the molecular formula C36H34F3N3O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189574
Molecular FormulaC36H34F3N3O4
Molecular Weight629.68 g/mol
Exact Mass629.25
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cccc(-c3ccc(C)cc3)c21
InChIInChI=1S/C36H34F3N3O4/c1-4-6-30(24-13-15-25(16-14-24)35(45)40-20-19-32(43)44)42-34-27(23-11-9-22(2)10-12-23)7-5-8-28(34)33(41-42)29-21-26(36(37,38)39)17-18-31(29)46-3/h5,7-18,21,30H,4,6,19-20H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyBGEYEXXYPCZGEW-UHFFFAOYSA-N
XLogP8.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
trans-3-(4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10030948
2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
3-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10483611
(S)-3-(4-(1-(3-(2-fluoro-5-(trifluoromethyl)phenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 11621378
3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304088
3-[[4-[(1R)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304090
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304091
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304096

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189574) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cccc(-c3ccc(C)cc3)c21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is BGEYEXXYPCZGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O4/c1-4-6-30(24-13-15-25(16-14-24)35(45)40-20-19-32(43)44)42-34-27(23-11-9-22(2)10-12-23)7-5-8-28(34)33(41-42)29-21-26(36(37,38)39)17-18-31(29)46-3/h5,7-18,21,30H,4,6,19-20H2,1-3H3,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 629.68 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).