3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C29H28ClF2N3O3 — CID 46893917

IUPAC3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c2cc(F)cc(F)c2nn1C
InChIInChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)28-23-15-21(31)16-24(32)27(23)34-35(28)2/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyKQIXVSRKWFJFKT-UHFFFAOYSA-N
MW540.01 g/mol
LogP6.43
Rot. Bonds10

About 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46893917) has the molecular formula C29H28ClF2N3O3 and a molecular weight of 540.01 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46893917
Molecular FormulaC29H28ClF2N3O3
Molecular Weight540.01 g/mol
Exact Mass539.18
IUPAC Name3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c2cc(F)cc(F)c2nn1C
InChIInChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)28-23-15-21(31)16-24(32)27(23)34-35(28)2/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyKQIXVSRKWFJFKT-UHFFFAOYSA-N
XLogP6.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]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-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46853397
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851003
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 121370790
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
3-[[4-[2-(4-chlorophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870325
3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 46240697
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 58349445
tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate
CID 58538052
3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870966
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46893917) is 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c2cc(F)cc(F)c2nn1C.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is KQIXVSRKWFJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)28-23-15-21(31)16-24(32)27(23)34-35(28)2/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 540.01 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46893917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).