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

C32H36ClFN4O5S — CID 170590106

IUPAC7-[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
SMILESCl.N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)sc2-c2ccc(OCCCCCCC(=O)NO)c(O)c2)cc1F
InChIInChI=1S/C32H35FN4O5S.ClH/c33-26-13-19(6-7-21(26)18-34)25-17-29(32(40)37-23-9-10-24(37)16-22(35)15-23)43-31(25)20-8-11-28(27(38)14-20)42-12-4-2-1-3-5-30(39)36-41;/h6-8,11,13-14,17,22-24,38,41H,1-5,9-10,12,15-16,35H2,(H,36,39);1H
InChIKeyVNIBUWYCHISJOK-UHFFFAOYSA-N
MW643.18 g/mol
LogP6.15
Rot. Bonds11

About 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

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 (PubChem CID 170590106) has the molecular formula C32H36ClFN4O5S and a molecular weight of 643.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170590106
Molecular FormulaC32H36ClFN4O5S
Molecular Weight643.18 g/mol
Exact Mass642.21
IUPAC Name7-[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
SMILESCl.N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)sc2-c2ccc(OCCCCCCC(=O)NO)c(O)c2)cc1F
InChIInChI=1S/C32H35FN4O5S.ClH/c33-26-13-19(6-7-21(26)18-34)25-17-29(32(40)37-23-9-10-24(37)16-22(35)15-23)43-31(25)20-8-11-28(27(38)14-20)42-12-4-2-1-3-5-30(39)36-41;/h6-8,11,13-14,17,22-24,38,41H,1-5,9-10,12,15-16,35H2,(H,36,39);1H
InChIKeyVNIBUWYCHISJOK-UHFFFAOYSA-N
XLogP6.15
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
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-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
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-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
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)-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-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
CID 135339808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)sc2-c2ccc(OCCCCCCC(=O)NO)c(O)c2)cc1F.
What is the InChIKey of 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?
The InChIKey is VNIBUWYCHISJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5S.ClH/c33-26-13-19(6-7-21(26)18-34)25-17-29(32(40)37-23-9-10-24(37)16-22(35)15-23)43-31(25)20-8-11-28(27(38)14-20)42-12-4-2-1-3-5-30(39)36-41;/h6-8,11,13-14,17,22-24,38,41H,1-5,9-10,12,15-16,35H2,(H,36,39);1H.
What are the key properties of 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?
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 has a molecular weight of 643.18 g/mol, XLogP of 6.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).