(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H27BrF3N5O4S — CID 167451197

IUPAC(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(Br)c1)C2(C)C
InChIInChI=1S/C22H27BrF3N5O4S/c1-20(2,3)17(30-36(34,35)22(24,25)26)19(33)31-10-13-15(21(13,4)5)16(31)18(32)29-14(7-27)11-6-12(23)9-28-8-11/h6,8-9,13-17,30H,10H2,1-5H3,(H,29,32)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyZXFCAIBWFBOKHY-BWNFHQQQSA-N
MW594.45 g/mol
LogP2.86
Rot. Bonds6

About (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451197) has the molecular formula C22H27BrF3N5O4S and a molecular weight of 594.45 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451197
Molecular FormulaC22H27BrF3N5O4S
Molecular Weight594.45 g/mol
Exact Mass593.09
IUPAC Name(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(Br)c1)C2(C)C
InChIInChI=1S/C22H27BrF3N5O4S/c1-20(2,3)17(30-36(34,35)22(24,25)26)19(33)31-10-13-15(21(13,4)5)16(31)18(32)29-14(7-27)11-6-12(23)9-28-8-11/h6,8-9,13-17,30H,10H2,1-5H3,(H,29,32)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyZXFCAIBWFBOKHY-BWNFHQQQSA-N
XLogP2.86
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)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

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid
CID 175854413
(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174232800
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167199
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-6-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 169193150
(1R,2S,5S)-N-[cyano(1,2-oxazol-3-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 167521778
(1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-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 175899326
(1R,2S,5S)-N-[cyano-(3-ethynyl-[1,2]thiazolo[5,4-c]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 167521306
(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-[cyano(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 167522638
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166220
(1R,2S,5S)-N-[cyano-(2-methyl-3-oxo-1H-pyrazol-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 169193618
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193492

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167451197) is (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(Br)c1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZXFCAIBWFBOKHY-BWNFHQQQSA-N. The full InChI is InChI=1S/C22H27BrF3N5O4S/c1-20(2,3)17(30-36(34,35)22(24,25)26)19(33)31-10-13-15(21(13,4)5)16(31)18(32)29-14(7-27)11-6-12(23)9-28-8-11/h6,8-9,13-17,30H,10H2,1-5H3,(H,29,32)/t13-,14?,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 594.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).