(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C18H25F3N4O5S — CID 25232211

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=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/C16H24N4O3S.C2HF3O2/c1-24(22,23)20-11-2-3-12(20)6-10(5-11)15(18)16(21)19-13(8-17)4-9-7-14(9)19;3-2(4,5)1(6)7/h9-15H,2-7,18H2,1H3;(H,6,7)/t9-,10?,11?,12?,13+,14+,15+;/m1./s1
InChIKeyHMKAJMCGAPMFGO-ZKEVKJSOSA-N
MW466.48 g/mol
LogP0.66
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25232211) has the molecular formula C18H25F3N4O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25232211
Molecular FormulaC18H25F3N4O5S
Molecular Weight466.48 g/mol
Exact Mass466.15
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=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/C16H24N4O3S.C2HF3O2/c1-24(22,23)20-11-2-3-12(20)6-10(5-11)15(18)16(21)19-13(8-17)4-9-7-14(9)19;3-2(4,5)1(6)7/h9-15H,2-7,18H2,1H3;(H,6,7)/t9-,10?,11?,12?,13+,14+,15+;/m1./s1
InChIKeyHMKAJMCGAPMFGO-ZKEVKJSOSA-N
XLogP0.66
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25232211) is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is CS(=O)(=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 (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HMKAJMCGAPMFGO-ZKEVKJSOSA-N. The full InChI is InChI=1S/C16H24N4O3S.C2HF3O2/c1-24(22,23)20-11-2-3-12(20)6-10(5-11)15(18)16(21)19-13(8-17)4-9-7-14(9)19;3-2(4,5)1(6)7/h9-15H,2-7,18H2,1H3;(H,6,7)/t9-,10?,11?,12?,13+,14+,15+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 466.48 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25232211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).