N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide

C24H26FN3O2S — CID 144702229

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-31(30)21-6-4-17(5-7-21)18-2-3-19(22(25)13-18)12-20(14-26)28-23(29)24-10-8-16(9-11-24)15-27-24/h2-7,13,16,20,27H,8-12,15H2,1H3,(H,28,29)/t16?,20-,24?,31?/m0/s1
InChIKeyDVDNJHJWNIURHH-MOAVQLQXSA-N
MW439.56 g/mol
LogP3.31
Rot. Bonds6

About N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide (PubChem CID 144702229) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide
PubChem CID144702229
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-31(30)21-6-4-17(5-7-21)18-2-3-19(22(25)13-18)12-20(14-26)28-23(29)24-10-8-16(9-11-24)15-27-24/h2-7,13,16,20,27H,8-12,15H2,1H3,(H,28,29)/t16?,20-,24?,31?/m0/s1
InChIKeyDVDNJHJWNIURHH-MOAVQLQXSA-N
XLogP3.31
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide (CID 144702229) is N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide is CS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is DVDNJHJWNIURHH-MOAVQLQXSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-31(30)21-6-4-17(5-7-21)18-2-3-19(22(25)13-18)12-20(14-26)28-23(29)24-10-8-16(9-11-24)15-27-24/h2-7,13,16,20,27H,8-12,15H2,1H3,(H,28,29)/t16?,20-,24?,31?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 144702229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).