(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

C21H26F6N4O3 — CID 170036528

IUPAC(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
SMILESC=C(CCC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)CC)C2(C)C
InChIInChI=1S/C21H26F6N4O3/c1-5-11(8-28)29-16(32)15-13-12(19(13,3)4)9-31(15)17(33)14(30-18(34)21(25,26)27)10(2)6-7-20(22,23)24/h11-15H,2,5-7,9H2,1,3-4H3,(H,29,32)(H,30,34)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyRTUJOOIJWCOHAC-YTFOTSKYSA-N
MW496.45 g/mol
LogP2.83
Rot. Bonds8

About (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

(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 (PubChem CID 170036528) has the molecular formula C21H26F6N4O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170036528
Molecular FormulaC21H26F6N4O3
Molecular Weight496.45 g/mol
Exact Mass496.19
IUPAC Name(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
SMILESC=C(CCC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)CC)C2(C)C
InChIInChI=1S/C21H26F6N4O3/c1-5-11(8-28)29-16(32)15-13-12(19(13,3)4)9-31(15)17(33)14(30-18(34)21(25,26)27)10(2)6-7-20(22,23)24/h11-15H,2,5-7,9H2,1,3-4H3,(H,29,32)(H,30,34)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyRTUJOOIJWCOHAC-YTFOTSKYSA-N
XLogP2.83
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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

(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
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
(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 166156828
(1R,2S,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157017
(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157125
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide
CID 166891548
(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
(1R,2S,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167331630
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521394
(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168993722
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CCC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)CC)C2(C)C.
What is the InChIKey of (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?
The InChIKey is RTUJOOIJWCOHAC-YTFOTSKYSA-N. The full InChI is InChI=1S/C21H26F6N4O3/c1-5-11(8-28)29-16(32)15-13-12(19(13,3)4)9-31(15)17(33)14(30-18(34)21(25,26)27)10(2)6-7-20(22,23)24/h11-15H,2,5-7,9H2,1,3-4H3,(H,29,32)(H,30,34)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170036528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).