(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H31F3N4O3 — CID 170036597

IUPAC(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](/C=C/C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C22H31F3N4O3/c1-7-12(9-8-10-26)27-17(30)15-14-13(21(14,5)6)11-29(15)18(31)16(20(2,3)4)28-19(32)22(23,24)25/h8-9,12-16H,7,11H2,1-6H3,(H,27,30)(H,28,32)/b9-8+/t12-,13-,14-,15-,16+/m0/s1
InChIKeyPSNFSXMVSIJDOU-JVTHBLTOSA-N
MW456.51 g/mol
LogP2.54
Rot. Bonds6

About (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170036597) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170036597
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Name(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](/C=C/C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C22H31F3N4O3/c1-7-12(9-8-10-26)27-17(30)15-14-13(21(14,5)6)11-29(15)18(31)16(20(2,3)4)28-19(32)22(23,24)25/h8-9,12-16H,7,11H2,1-6H3,(H,27,30)(H,28,32)/b9-8+/t12-,13-,14-,15-,16+/m0/s1
InChIKeyPSNFSXMVSIJDOU-JVTHBLTOSA-N
XLogP2.54
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166625067
(1R,2S,5S)-N-[(E,2S)-5-amino-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178298305
Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
N-[(E)-1-cyanobut-2-enyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522358
(1R,2S,5S)-N-[2-amino-1-(5-methyl-2-oxo-1H-pyridin-4-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193172
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170036166
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-6,6,6-trifluoro-3-methylidenehexanamide
CID 170036330
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide
CID 170036448
(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-6,6-dimethyl-3-[(2S)-6,6,6-trifluoro-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170036528
(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170037397

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170036597) is (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H](/C=C/C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PSNFSXMVSIJDOU-JVTHBLTOSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c1-7-12(9-8-10-26)27-17(30)15-14-13(21(14,5)6)11-29(15)18(31)16(20(2,3)4)28-19(32)22(23,24)25/h8-9,12-16H,7,11H2,1-6H3,(H,27,30)(H,28,32)/b9-8+/t12-,13-,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(E,3S)-1-cyanopent-1-en-3-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170036597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).