(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H29F3N4O4 — CID 167523234

IUPAC(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C22H29F3N4O4/c1-11(33-21(6-7-21)12-4-5-12)15(28-19(32)22(23,24)25)18(31)29-10-13-14(20(13,2)3)16(29)17(30)27-9-8-26/h11-16H,4-7,9-10H2,1-3H3,(H,27,30)(H,28,32)/t11-,13+,14+,15+,16+/m1/s1
InChIKeyPEXJQVGGYVPVHB-DGVSKKNDSA-N
MW470.49 g/mol
LogP1.50
Rot. Bonds8

About (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523234) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167523234
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C22H29F3N4O4/c1-11(33-21(6-7-21)12-4-5-12)15(28-19(32)22(23,24)25)18(31)29-10-13-14(20(13,2)3)16(29)17(30)27-9-8-26/h11-16H,4-7,9-10H2,1-3H3,(H,27,30)(H,28,32)/t11-,13+,14+,15+,16+/m1/s1
InChIKeyPEXJQVGGYVPVHB-DGVSKKNDSA-N
XLogP1.50
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide
CID 171344480
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283306
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701747
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167338922
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480951
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481062
(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481064
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481094
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481149
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481168
(2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481181
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481192

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523234) is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PEXJQVGGYVPVHB-DGVSKKNDSA-N. The full InChI is InChI=1S/C22H29F3N4O4/c1-11(33-21(6-7-21)12-4-5-12)15(28-19(32)22(23,24)25)18(31)29-10-13-14(20(13,2)3)16(29)17(30)27-9-8-26/h11-16H,4-7,9-10H2,1-3H3,(H,27,30)(H,28,32)/t11-,13+,14+,15+,16+/m1/s1.
What are the key properties of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).