1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

C21H17F2NO2 — CID 164560615

IUPAC1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2CCc3cc(C#Cc4cc(F)ccc4F)ccc32)C1
InChIInChI=1S/C21H17F2NO2/c22-17-5-7-19(23)15(10-17)3-1-13-2-6-18-14(9-13)4-8-20(18)24-11-16(12-24)21(25)26/h2,5-7,9-10,16,20H,4,8,11-12H2,(H,25,26)
InChIKeyDCRHXUFUMXJXJX-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.37
Rot. Bonds2

About 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (PubChem CID 164560615) has the molecular formula C21H17F2NO2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
PubChem CID164560615
Molecular FormulaC21H17F2NO2
Molecular Weight353.37 g/mol
Exact Mass353.12
IUPAC Name1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2CCc3cc(C#Cc4cc(F)ccc4F)ccc32)C1
InChIInChI=1S/C21H17F2NO2/c22-17-5-7-19(23)15(10-17)3-1-13-2-6-18-14(9-13)4-8-20(18)24-11-16(12-24)21(25)26/h2,5-7,9-10,16,20H,4,8,11-12H2,(H,25,26)
InChIKeyDCRHXUFUMXJXJX-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174225697
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 167135969
(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 114086353
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 164560712
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 168922250
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
CID 79368867
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpiperidin-3-amine
CID 116531458
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (CID 164560615) is 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2CCc3cc(C#Cc4cc(F)ccc4F)ccc32)C1.
What is the InChIKey of 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The InChIKey is DCRHXUFUMXJXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO2/c22-17-5-7-19(23)15(10-17)3-1-13-2-6-18-14(9-13)4-8-20(18)24-11-16(12-24)21(25)26/h2,5-7,9-10,16,20H,4,8,11-12H2,(H,25,26).
What are the key properties of 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 164560615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).