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

C24H24N4O3S — CID 86272272

IUPAC(1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N
InChIInChI=1S/C24H24N4O3S/c1-32(30,31)22-11-19(6-7-20(22)13-25)18-4-2-16(3-5-18)10-21(14-26)28-23(29)24-9-8-17(12-24)15-27-24/h2-7,11,17,21,27H,8-10,12,15H2,1H3,(H,28,29)/t17-,21+,24-/m1/s1
InChIKeyPZLHFILSWHGRPR-QATBIIFWSA-N
MW448.55 g/mol
LogP2.32
Rot. Bonds6

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

(1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 86272272) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID86272272
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N
InChIInChI=1S/C24H24N4O3S/c1-32(30,31)22-11-19(6-7-20(22)13-25)18-4-2-16(3-5-18)10-21(14-26)28-23(29)24-9-8-17(12-24)15-27-24/h2-7,11,17,21,27H,8-10,12,15H2,1H3,(H,28,29)/t17-,21+,24-/m1/s1
InChIKeyPZLHFILSWHGRPR-QATBIIFWSA-N
XLogP2.32
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide (CID 86272272) is (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide is CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N.
What is the InChIKey of (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is PZLHFILSWHGRPR-QATBIIFWSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-32(30,31)22-11-19(6-7-20(22)13-25)18-4-2-16(3-5-18)10-21(14-26)28-23(29)24-9-8-17(12-24)15-27-24/h2-7,11,17,21,27H,8-10,12,15H2,1H3,(H,28,29)/t17-,21+,24-/m1/s1.
What are the key properties of (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 86272272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).