(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C15H19F3N4O3 — CID 167203581

IUPAC(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C15H19F3N4O3/c1-7(4-19)21-12(24)11-10-8(14(10,2)3)6-22(11)9(23)5-20-13(25)15(16,17)18/h7-8,10-11H,5-6H2,1-3H3,(H,20,25)(H,21,24)/t7-,8?,10-,11-/m0/s1
InChIKeyKABYTGPCVCNYBL-COAOIAPVSA-N
MW360.34 g/mol
LogP0.18
Rot. Bonds4

About (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167203581) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167203581
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C15H19F3N4O3/c1-7(4-19)21-12(24)11-10-8(14(10,2)3)6-22(11)9(23)5-20-13(25)15(16,17)18/h7-8,10-11H,5-6H2,1-3H3,(H,20,25)(H,21,24)/t7-,8?,10-,11-/m0/s1
InChIKeyKABYTGPCVCNYBL-COAOIAPVSA-N
XLogP0.18
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
(1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645909
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 88
CID 162396452
WO2021250648, Example 94
CID 162396458
(1R,2S,5S)-N-((R)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162396459
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162685338
US11358953, Example 27
CID 162712462
US11358953, Example 28
CID 162712482
US11358953, Example 26
CID 162712489
US11358953, Example 29
CID 162712498
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166149071

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167203581) is (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C.
What is the InChIKey of (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KABYTGPCVCNYBL-COAOIAPVSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-7(4-19)21-12(24)11-10-8(14(10,2)3)6-22(11)9(23)5-20-13(25)15(16,17)18/h7-8,10-11H,5-6H2,1-3H3,(H,20,25)(H,21,24)/t7-,8?,10-,11-/m0/s1.
What are the key properties of (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 360.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167203581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).