N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H24FN5O — CID 123941550

IUPACN-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cn(C)c(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)n1
InChIInChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28)
InChIKeyGJGNZYPJMSRJNR-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.23
Rot. Bonds5

About N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123941550) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123941550
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC NameN-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cn(C)c(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)n1
InChIInChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28)
InChIKeyGJGNZYPJMSRJNR-UHFFFAOYSA-N
XLogP2.23
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430644
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
N-[1-cyano-2-[2-fluoro-4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123643797
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430321
(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701002
N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276419
N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123941550) is N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1cn(C)c(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)n1.
What is the InChIKey of N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GJGNZYPJMSRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-12-11-27(2)20(24-12)15-4-3-13(18(22)9-15)7-17(10-23)26-21(28)19-14-5-6-16(8-14)25-19/h3-4,9,11,14,16-17,19,25H,5-8H2,1-2H3,(H,26,28).
What are the key properties of N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).