3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

C30H30ClF3N4O4 — CID 134304173

IUPAC3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)cc12
InChIInChI=1S/C30H30ClF3N4O4/c1-4-42-28-21(20-7-6-19(14-23(20)31)30(32,33)34)8-10-24-22(28)16-38(37-24)26(13-17(2)3)18-5-9-25(36-15-18)29(41)35-12-11-27(39)40/h5-10,14-17,26H,4,11-13H2,1-3H3,(H,35,41)(H,39,40)
InChIKeySTLKNKOMXGDFNO-UHFFFAOYSA-N
MW603.04 g/mol
LogP7.01
Rot. Bonds11

About 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304173) has the molecular formula C30H30ClF3N4O4 and a molecular weight of 603.04 g/mol. Its IUPAC name is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID134304173
Molecular FormulaC30H30ClF3N4O4
Molecular Weight603.04 g/mol
Exact Mass602.19
IUPAC Name3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)cc12
InChIInChI=1S/C30H30ClF3N4O4/c1-4-42-28-21(20-7-6-19(14-23(20)31)30(32,33)34)8-10-24-22(28)16-38(37-24)26(13-17(2)3)18-5-9-25(36-15-18)29(41)35-12-11-27(39)40/h5-10,14-17,26H,4,11-13H2,1-3H3,(H,35,41)(H,39,40)
InChIKeySTLKNKOMXGDFNO-UHFFFAOYSA-N
XLogP7.01
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304099
5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carboxamide
CID 175245020
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
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-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 134304212
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059862
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304173) is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is CCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)cc12.
What is the InChIKey of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is STLKNKOMXGDFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4/c1-4-42-28-21(20-7-6-19(14-23(20)31)30(32,33)34)8-10-24-22(28)16-38(37-24)26(13-17(2)3)18-5-9-25(36-15-18)29(41)35-12-11-27(39)40/h5-10,14-17,26H,4,11-13H2,1-3H3,(H,35,41)(H,39,40).
What are the key properties of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 603.04 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).