[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

C24H27F3N4O5S — CID 68767723

IUPAC[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@]42OC(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C24H27F3N4O5S/c1-37(34,35)19-6-4-15(5-7-19)30-16-2-3-17(30)9-13(8-16)20(29)21(32)31-18(12-28)10-14-11-23(14,31)36-22(33)24(25,26)27/h4-7,13-14,16-18,20H,2-3,8-11,29H2,1H3/t13?,14-,16?,17?,18+,20+,23+/m1/s1
InChIKeyFSCRUMCPLVEYBB-LLMLALBFSA-N
MW540.56 g/mol
LogP2.11
Rot. Bonds5

About [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68767723) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
PubChem CID68767723
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@]42OC(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C24H27F3N4O5S/c1-37(34,35)19-6-4-15(5-7-19)30-16-2-3-17(30)9-13(8-16)20(29)21(32)31-18(12-28)10-14-11-23(14,31)36-22(33)24(25,26)27/h4-7,13-14,16-18,20H,2-3,8-11,29H2,1H3/t13?,14-,16?,17?,18+,20+,23+/m1/s1
InChIKeyFSCRUMCPLVEYBB-LLMLALBFSA-N
XLogP2.11
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 25232037
2-[2-Amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410217
2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 91284827
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1S,5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140556894
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 25232038

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (CID 68767723) is [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@]42OC(=O)C(F)(F)F)C3)cc1.
What is the InChIKey of [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FSCRUMCPLVEYBB-LLMLALBFSA-N. The full InChI is InChI=1S/C24H27F3N4O5S/c1-37(34,35)19-6-4-15(5-7-19)30-16-2-3-17(30)9-13(8-16)20(29)21(32)31-18(12-28)10-14-11-23(14,31)36-22(33)24(25,26)27/h4-7,13-14,16-18,20H,2-3,8-11,29H2,1H3/t13?,14-,16?,17?,18+,20+,23+/m1/s1.
What are the key properties of [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 540.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68767723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).