[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

C26H26F3N3O5S2 — CID 155268442

IUPAC[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)cnc32)cc1
InChIInChI=1S/C26H26F3N3O5S2/c1-15(2)23-14-32(38(33,34)21-8-6-16(3)7-9-21)25-24(23)31-19(13-30-25)12-22-17(4)10-20(11-18(22)5)37-39(35,36)26(27,28)29/h6-11,13-15H,12H2,1-5H3
InChIKeyVSUKGOJKSQNGHK-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.54
Rot. Bonds7

About [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 155268442) has the molecular formula C26H26F3N3O5S2 and a molecular weight of 581.64 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID155268442
Molecular FormulaC26H26F3N3O5S2
Molecular Weight581.64 g/mol
Exact Mass581.13
IUPAC Name[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)cnc32)cc1
InChIInChI=1S/C26H26F3N3O5S2/c1-15(2)23-14-32(38(33,34)21-8-6-16(3)7-9-21)25-24(23)31-19(13-30-25)12-22-17(4)10-20(11-18(22)5)37-39(35,36)26(27,28)29/h6-11,13-15H,12H2,1-5H3
InChIKeyVSUKGOJKSQNGHK-UHFFFAOYSA-N
XLogP5.54
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

US20250101019, Example 33
CID 172398778
Trifluoromethanesulfonic acid 5-(2-butyl-imidazo[4,5-b]pyridin-3-yl)-naphthalen-2-yl ester
CID 54453778
2-[4-[5-(4-Methylphenyl)sulfonyl-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 67362600
trifluoro-methanesulfonic acid 1-methyl-3-[1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indol-5-yl ester
CID 86590753
6-{4-(Imidazo[1,2-a]pyridin-2-yl)phenyl}naphthalen-2-yl trifluoromethanesulfonate
CID 86668279
[3-[2-[(2S)-hexan-2-yl]-3-(trifluoromethylsulfonyl)benzimidazol-5-yl]isoquinolin-7-yl] trifluoromethanesulfonate
CID 89508653
3-Ethyl-4-(methyl(1-methyl-1H-imidazo[4,5-c]pyridin-6-yl)amino)phenyl trifluoromethanesulfonate
CID 89740770
2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-5-(phenylsulfonyl)-5H-pyrrolo[2,3-b]pyrazine
CID 89962979
5-(Benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine
CID 118387016
[3-(2,4,6-Trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
CID 140953419
[3-[2,6-Di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
CID 140955272
2-Chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine
CID 141373899

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (CID 155268442) is [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)cnc32)cc1.
What is the InChIKey of [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VSUKGOJKSQNGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S2/c1-15(2)23-14-32(38(33,34)21-8-6-16(3)7-9-21)25-24(23)31-19(13-30-25)12-22-17(4)10-20(11-18(22)5)37-39(35,36)26(27,28)29/h6-11,13-15H,12H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 581.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155268442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).