(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C24H25FN4O2S — CID 90430589

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCNS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-27-32(31)17-6-4-13(5-7-17)14-2-3-15(21(25)9-14)8-16(12-26)28-24(30)23-20-11-22(29-23)19-10-18(19)20/h2-7,9,16,18-20,22-23,27,29H,8,10-11H2,1H3,(H,28,30)/t16-,18+,19-,20+,22-,23-,32?/m0/s1
InChIKeyKEMOUEGHQIRBJB-HAZRPMEGSA-N
MW452.56 g/mol
LogP2.28
Rot. Bonds7

About (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430589) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430589
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCNS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-27-32(31)17-6-4-13(5-7-17)14-2-3-15(21(25)9-14)8-16(12-26)28-24(30)23-20-11-22(29-23)19-10-18(19)20/h2-7,9,16,18-20,22-23,27,29H,8,10-11H2,1H3,(H,28,30)/t16-,18+,19-,20+,22-,23-,32?/m0/s1
InChIKeyKEMOUEGHQIRBJB-HAZRPMEGSA-N
XLogP2.28
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

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Related Compounds

(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430628
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252937
(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
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252569
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 155276057
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 155276346
(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 138700587
methyl 4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 146573795
(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)-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-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430865

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430589) is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is CNS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is KEMOUEGHQIRBJB-HAZRPMEGSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-27-32(31)17-6-4-13(5-7-17)14-2-3-15(21(25)9-14)8-16(12-26)28-24(30)23-20-11-22(29-23)19-10-18(19)20/h2-7,9,16,18-20,22-23,27,29H,8,10-11H2,1H3,(H,28,30)/t16-,18+,19-,20+,22-,23-,32?/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).