(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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

C21H28F3N7O3 — CID 170631595

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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
SMILESCC(C)(C)[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)Cn1ccnn1)C2(C)C
InChIInChI=1S/C21H28F3N7O3/c1-19(2,3)15(28-18(34)21(22,23)24)17(33)31-10-12-13(20(12,4)5)14(31)16(32)27-11(8-25)9-30-7-6-26-29-30/h6-7,11-15H,9-10H2,1-5H3,(H,27,32)(H,28,34)/t11-,12+,13+,14+,15-/m1/s1
InChIKeySLHJBKZFARVEBP-CAEXGNQWSA-N
MW483.50 g/mol
LogP0.86
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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

(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 (PubChem CID 170631595) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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
PubChem CID170631595
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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
SMILESCC(C)(C)[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)Cn1ccnn1)C2(C)C
InChIInChI=1S/C21H28F3N7O3/c1-19(2,3)15(28-18(34)21(22,23)24)17(33)31-10-12-13(20(12,4)5)14(31)16(32)27-11(8-25)9-30-7-6-26-29-30/h6-7,11-15H,9-10H2,1-5H3,(H,27,32)(H,28,34)/t11-,12+,13+,14+,15-/m1/s1
InChIKeySLHJBKZFARVEBP-CAEXGNQWSA-N
XLogP0.86
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 with MolForge

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Related Compounds

(1R,2S,5S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171843242
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-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 166840326
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840466
(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
N-[1-cyano-2-(2-oxo-1H-pyridin-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;molecular hydrogen
CID 170632488
(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-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176522517
N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-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 175933852
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyridin-5-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 175899175
(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
(1S,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3,3-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631565
(2S)-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-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171534270

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 170631595) is (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 is CC(C)(C)[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)Cn1ccnn1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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?
The InChIKey is SLHJBKZFARVEBP-CAEXGNQWSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-19(2,3)15(28-18(34)21(22,23)24)17(33)31-10-12-13(20(12,4)5)14(31)16(32)27-11(8-25)9-30-7-6-26-29-30/h6-7,11-15H,9-10H2,1-5H3,(H,27,32)(H,28,34)/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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?
(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 has a molecular weight of 483.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-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 is sourced from PubChem (CID 170631595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).