4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

C25H21F2N3O2S — CID 171735205

IUPAC4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3C4CCC3C(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H21F2N3O2S/c1-32-22-7-4-14(9-19(22)27)24-17(13-2-3-15(12-28)18(26)8-13)11-23(33-24)25(31)30-16-5-6-21(30)20(29)10-16/h2-4,7-9,11,16,20-21H,5-6,10,29H2,1H3
InChIKeyQCRJQTMXVJAYBN-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.94
Rot. Bonds4

About 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 171735205) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID171735205
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3C4CCC3C(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H21F2N3O2S/c1-32-22-7-4-14(9-19(22)27)24-17(13-2-3-15(12-28)18(26)8-13)11-23(33-24)25(31)30-16-5-6-21(30)20(29)10-16/h2-4,7-9,11,16,20-21H,5-6,10,29H2,1H3
InChIKeyQCRJQTMXVJAYBN-UHFFFAOYSA-N
XLogP4.94
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165959
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
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-[(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
7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride
CID 170590106
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
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
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-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 171735205) is 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2sc(C(=O)N3C4CCC3C(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is QCRJQTMXVJAYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-32-22-7-4-14(9-19(22)27)24-17(13-2-3-15(12-28)18(26)8-13)11-23(33-24)25(31)30-16-5-6-21(30)20(29)10-16/h2-4,7-9,11,16,20-21H,5-6,10,29H2,1H3.
What are the key properties of 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 465.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171735205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).