(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H32FN5O3S — CID 90430713

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C27H32FN5O3S/c1-32-10-12-33(13-11-32)37(35,36)24-8-5-18(6-9-24)19-2-3-20(25(28)16-19)14-23(17-29)31-27(34)26-21-4-7-22(15-21)30-26/h2-3,5-6,8-9,16,21-23,26,30H,4,7,10-15H2,1H3,(H,31,34)/t21-,22+,23-,26-/m0/s1
InChIKeyJTEJDGCXJPQUEE-LNEBKTTKSA-N
MW525.65 g/mol
LogP2.12
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430713) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430713
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C27H32FN5O3S/c1-32-10-12-33(13-11-32)37(35,36)24-8-5-18(6-9-24)19-2-3-20(25(28)16-19)14-23(17-29)31-27(34)26-21-4-7-22(15-21)30-26/h2-3,5-6,8-9,16,21-23,26,30H,4,7,10-15H2,1H3,(H,31,34)/t21-,22+,23-,26-/m0/s1
InChIKeyJTEJDGCXJPQUEE-LNEBKTTKSA-N
XLogP2.12
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 127042740
(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 86269343
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471799
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471949
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471950
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471951
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471956
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471957
(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471959
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472125
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472129
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472130

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430713) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JTEJDGCXJPQUEE-LNEBKTTKSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-32-10-12-33(13-11-32)37(35,36)24-8-5-18(6-9-24)19-2-3-20(25(28)16-19)14-23(17-29)31-27(34)26-21-4-7-22(15-21)30-26/h2-3,5-6,8-9,16,21-23,26,30H,4,7,10-15H2,1H3,(H,31,34)/t21-,22+,23-,26-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).