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

C30H29ClF3N3O3 — CID 134304209

IUPAC3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)14-26(19-4-6-20(7-5-19)29(40)35-13-12-27(38)39)37-25-11-10-23(28(31)24(25)16-36-37)22-9-8-21(15-18(22)3)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyMSVOUBGNBLQNER-UHFFFAOYSA-N
MW572.03 g/mol
LogP7.52
Rot. Bonds9

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

3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304209) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304209
Molecular FormulaC30H29ClF3N3O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Name3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)14-26(19-4-6-20(7-5-19)29(40)35-13-12-27(38)39)37-25-11-10-23(28(31)24(25)16-36-37)22-9-8-21(15-18(22)3)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyMSVOUBGNBLQNER-UHFFFAOYSA-N
XLogP7.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(4-chloro-1H-indazol-6-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 117985339
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304074
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 134304077
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304087
Glucagon receptor antagonists-5
CID 134304119
3-[[4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304129
3-[[4-[3-Methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304131
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304136
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
CID 134304142
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304145
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304147
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304151

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304209) is 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1Cl.
What is the InChIKey of 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is MSVOUBGNBLQNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-17(2)14-26(19-4-6-20(7-5-19)29(40)35-13-12-27(38)39)37-25-11-10-23(28(31)24(25)16-36-37)22-9-8-21(15-18(22)3)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 572.03 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).