3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C30H29ClF3N3O3 — CID 134304119

IUPAC3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)12-26(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-27-13-18(3)24(14-21(27)16-36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,26H,10-12H2,1-3H3,(H,35,40)(H,38,39)/t26-/m0/s1
InChIKeyDTVTXCDVEHSMQO-SANMLTNESA-N
MW572.03 g/mol
LogP7.52
Rot. Bonds9

About 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304119) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304119
Molecular FormulaC30H29ClF3N3O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Name3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)12-26(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-27-13-18(3)24(14-21(27)16-36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,26H,10-12H2,1-3H3,(H,35,40)(H,38,39)/t26-/m0/s1
InChIKeyDTVTXCDVEHSMQO-SANMLTNESA-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

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Related Compounds

3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304099
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304173
5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 157188096
3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid
CID 71472344
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224352
3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318824
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
CID 175244965

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304119) is 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is DTVTXCDVEHSMQO-SANMLTNESA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-17(2)12-26(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-27-13-18(3)24(14-21(27)16-36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,26H,10-12H2,1-3H3,(H,35,40)(H,38,39)/t26-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-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-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).