4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid

C26H20F3N3O2 — CID 156878952

IUPAC4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F3N3O2/c1-26(2,9-10-30)24-22(14-3-5-15(6-4-14)25(33)34)23-20(31)11-16(27)12-21(23)32(24)17-7-8-18(28)19(29)13-17/h3-8,11-13H,9,31H2,1-2H3,(H,33,34)
InChIKeyNOGXWGCUQNVNTL-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.19
Rot. Bonds5

About 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid

4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid (PubChem CID 156878952) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
PubChem CID156878952
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F3N3O2/c1-26(2,9-10-30)24-22(14-3-5-15(6-4-14)25(33)34)23-20(31)11-16(27)12-21(23)32(24)17-7-8-18(28)19(29)13-17/h3-8,11-13H,9,31H2,1-2H3,(H,33,34)
InChIKeyNOGXWGCUQNVNTL-UHFFFAOYSA-N
XLogP6.19
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
CID 166780117
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
CID 175398548
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754857
(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754447

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid?
The IUPAC name of 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid (CID 156878952) is 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid?
The InChIKey is NOGXWGCUQNVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-26(2,9-10-30)24-22(14-3-5-15(6-4-14)25(33)34)23-20(31)11-16(27)12-21(23)32(24)17-7-8-18(28)19(29)13-17/h3-8,11-13H,9,31H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid?
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid has a molecular weight of 463.46 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid is sourced from PubChem (CID 156878952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).