N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

C25H25FN4O3S — CID 123748579

IUPACN-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3CC4)c(F)c2)cc1C#N
InChIInChI=1S/C25H25FN4O3S/c1-34(32,33)23-9-6-16(10-19(23)13-27)17-2-3-18(22(26)12-17)11-21(14-28)30-25(31)24-15-4-7-20(29-24)8-5-15/h2-3,6,9-10,12,15,20-21,24,29H,4-5,7-8,11H2,1H3,(H,30,31)
InChIKeyTXKVDXAWFGASKU-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.85
Rot. Bonds6

About N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 123748579) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID123748579
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC NameN-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3CC4)c(F)c2)cc1C#N
InChIInChI=1S/C25H25FN4O3S/c1-34(32,33)23-9-6-16(10-19(23)13-27)17-2-3-18(22(26)12-17)11-21(14-28)30-25(31)24-15-4-7-20(29-24)8-5-15/h2-3,6,9-10,12,15,20-21,24,29H,4-5,7-8,11H2,1H3,(H,30,31)
InChIKeyTXKVDXAWFGASKU-UHFFFAOYSA-N
XLogP2.85
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430228
(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430599
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
CID 159190424
(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
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443250
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430700
(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701002

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 123748579) is N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3CC4)c(F)c2)cc1C#N.
What is the InChIKey of N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is TXKVDXAWFGASKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-34(32,33)23-9-6-16(10-19(23)13-27)17-2-3-18(22(26)12-17)11-21(14-28)30-25(31)24-15-4-7-20(29-24)8-5-15/h2-3,6,9-10,12,15,20-21,24,29H,4-5,7-8,11H2,1H3,(H,30,31).
What are the key properties of N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 123748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).