(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H20N4O — CID 164617728

IUPAC(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4C[C@@H]4N3)cc2)cc1
InChIInChI=1S/C22H20N4O/c23-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-19(13-24)25-22(27)21-11-18-10-20(18)26-21/h1-8,18-21,26H,9-11H2,(H,25,27)/t18-,19-,20-,21-/m0/s1
InChIKeyYGNXAEODOHMWOX-TUFLPTIASA-N
MW356.43 g/mol
LogP2.53
Rot. Bonds5

About (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 164617728) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID164617728
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4C[C@@H]4N3)cc2)cc1
InChIInChI=1S/C22H20N4O/c23-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-19(13-24)25-22(27)21-11-18-10-20(18)26-21/h1-8,18-21,26H,9-11H2,(H,25,27)/t18-,19-,20-,21-/m0/s1
InChIKeyYGNXAEODOHMWOX-TUFLPTIASA-N
XLogP2.53
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 164617728) is (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4C[C@@H]4N3)cc2)cc1.
What is the InChIKey of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YGNXAEODOHMWOX-TUFLPTIASA-N. The full InChI is InChI=1S/C22H20N4O/c23-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-19(13-24)25-22(27)21-11-18-10-20(18)26-21/h1-8,18-21,26H,9-11H2,(H,25,27)/t18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 164617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).