(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

C24H29F3N4O5S — CID 25232037

IUPAC(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
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S.C2HF3O2/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26;3-2(4,5)1(6)7/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3;(H,6,7)/t13-,14?,16?,17?,18+,20+,21+;/m1./s1
InChIKeyQUNZIQPVKNVLML-QGXDRFMISA-N
MW542.58 g/mol
LogP2.31
Rot. Bonds4

About (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

(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 (PubChem CID 25232037) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25232037
Molecular FormulaC24H29F3N4O5S
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Name(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
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S.C2HF3O2/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26;3-2(4,5)1(6)7/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3;(H,6,7)/t13-,14?,16?,17?,18+,20+,21+;/m1./s1
InChIKeyQUNZIQPVKNVLML-QGXDRFMISA-N
XLogP2.31
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QUNZIQPVKNVLML-QGXDRFMISA-N. The full InChI is InChI=1S/C22H28N4O3S.C2HF3O2/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26;3-2(4,5)1(6)7/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3;(H,6,7)/t13-,14?,16?,17?,18+,20+,21+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 542.58 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25232037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).