4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

C24H19F4N3O2S — CID 174165988

IUPAC4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCC(F)(F)[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H19F4N3O2S/c1-33-19-5-4-14(9-18(19)26)22-16(13-2-3-15(11-29)17(25)8-13)10-20(34-22)23(32)31-7-6-24(27,28)21(30)12-31/h2-5,8-10,21H,6-7,12,30H2,1H3/t21-/m0/s1
InChIKeyCZAGUPKKGYBKSL-NRFANRHFSA-N
MW489.49 g/mol
LogP5.05
Rot. Bonds4

About 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165988) has the molecular formula C24H19F4N3O2S and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165988
Molecular FormulaC24H19F4N3O2S
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCC(F)(F)[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H19F4N3O2S/c1-33-19-5-4-14(9-18(19)26)22-16(13-2-3-15(11-29)17(25)8-13)10-20(34-22)23(32)31-7-6-24(27,28)21(30)12-31/h2-5,8-10,21H,6-7,12,30H2,1H3/t21-/m0/s1
InChIKeyCZAGUPKKGYBKSL-NRFANRHFSA-N
XLogP5.05
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
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-(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
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-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165988) is 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2sc(C(=O)N3CCC(F)(F)[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is CZAGUPKKGYBKSL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19F4N3O2S/c1-33-19-5-4-14(9-18(19)26)22-16(13-2-3-15(11-29)17(25)8-13)10-20(34-22)23(32)31-7-6-24(27,28)21(30)12-31/h2-5,8-10,21H,6-7,12,30H2,1H3/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 489.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).