3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 66833381

IUPAC3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)18(25)22-12-3-4-13(22)7-11(6-12)16(20)17(24)23-14(9-19)5-10-8-15(10)23;3-2(4,5)1(6)7/h10-16H,3-8,20H2,1-2H3;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1
InChIKeyGNPQBIJYJFSETF-LRWWLWKGSA-N
MW459.47 g/mol
LogP1.38
Rot. Bonds2

About 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid

3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66833381) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66833381
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)18(25)22-12-3-4-13(22)7-11(6-12)16(20)17(24)23-14(9-19)5-10-8-15(10)23;3-2(4,5)1(6)7/h10-16H,3-8,20H2,1-2H3;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1
InChIKeyGNPQBIJYJFSETF-LRWWLWKGSA-N
XLogP1.38
TPSA130.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid (CID 66833381) is 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNPQBIJYJFSETF-LRWWLWKGSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)18(25)22-12-3-4-13(22)7-11(6-12)16(20)17(24)23-14(9-19)5-10-8-15(10)23;3-2(4,5)1(6)7/h10-16H,3-8,20H2,1-2H3;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1.
What are the key properties of 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid?
3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66833381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).