4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

C22H17F2N3O2S — CID 174165797

IUPAC4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-19-5-4-13(7-18(19)24)21-16(12-2-3-14(9-25)17(23)6-12)8-20(30-21)22(28)27-10-15(26)11-27/h2-8,15H,10-11,26H2,1H3
InChIKeyYUXWEDCPSUQJDL-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.02
Rot. Bonds4

About 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165797) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165797
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Name4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-19-5-4-13(7-18(19)24)21-16(12-2-3-14(9-25)17(23)6-12)8-20(30-21)22(28)27-10-15(26)11-27/h2-8,15H,10-11,26H2,1H3
InChIKeyYUXWEDCPSUQJDL-UHFFFAOYSA-N
XLogP4.02
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165971
tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 171735144
N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide
CID 174168349
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165797) is 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2sc(C(=O)N3CC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is YUXWEDCPSUQJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-29-19-5-4-13(7-18(19)24)21-16(12-2-3-14(9-25)17(23)6-12)8-20(30-21)22(28)27-10-15(26)11-27/h2-8,15H,10-11,26H2,1H3.
What are the key properties of 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 425.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).