3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C31H32F3N3O4 — CID 134304088

IUPAC3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C31H32F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27H,13-15H2,1-4H3,(H,35,40)(H,38,39)/t27-/m0/s1
InChIKeyLYBQCLRZFRIWHZ-MHZLTWQESA-N
MW567.61 g/mol
LogP6.88
Rot. Bonds10

About 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304088) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304088
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C31H32F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27H,13-15H2,1-4H3,(H,35,40)(H,38,39)/t27-/m0/s1
InChIKeyLYBQCLRZFRIWHZ-MHZLTWQESA-N
XLogP6.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.88
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
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
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
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304141
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304171
3-[[5-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304173
3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 60170968
3-[[4-[1-[5-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189569

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304088) is 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is COc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is LYBQCLRZFRIWHZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27H,13-15H2,1-4H3,(H,35,40)(H,38,39)/t27-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 567.61 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).