N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide

C25H19F2N3O2S — CID 174168349

IUPACN-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2sc(C(=O)NC3CC4C5CC3N45)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H19F2N3O2S/c1-32-22-5-4-13(7-17(22)27)24-15(12-2-3-14(11-28)16(26)6-12)8-23(33-24)25(31)29-18-9-20-21-10-19(18)30(20)21/h2-8,18-21H,9-10H2,1H3,(H,29,31)
InChIKeyBXJFHISNMKZWFH-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.57
Rot. Bonds5

About N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide

N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 174168349) has the molecular formula C25H19F2N3O2S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide
PubChem CID174168349
Molecular FormulaC25H19F2N3O2S
Molecular Weight463.51 g/mol
Exact Mass463.12
IUPAC NameN-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2sc(C(=O)NC3CC4C5CC3N45)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H19F2N3O2S/c1-32-22-5-4-13(7-17(22)27)24-15(12-2-3-14(11-28)16(26)6-12)8-23(33-24)25(31)29-18-9-20-21-10-19(18)30(20)21/h2-8,18-21H,9-10H2,1H3,(H,29,31)
InChIKeyBXJFHISNMKZWFH-UHFFFAOYSA-N
XLogP4.57
TPSA65.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide with MolForge

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Related Compounds

4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
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-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
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
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
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
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
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 135326463

Frequently Asked Questions

What is the IUPAC name of N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of 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) is N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide is COc1ccc(-c2sc(C(=O)NC3CC4C5CC3N45)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide?
The InChIKey is BXJFHISNMKZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2S/c1-32-22-5-4-13(7-17(22)27)24-15(12-2-3-14(11-28)16(26)6-12)8-23(33-24)25(31)29-18-9-20-21-10-19(18)30(20)21/h2-8,18-21H,9-10H2,1H3,(H,29,31).
What are the key properties of N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide?
N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 174168349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).