[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate

C27H27F3N2O5S2 — CID 162619609

IUPAC[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1S(=O)(=O)n1cc(C(C)C)c2nc(Cc3c(C)cc(OS(=O)(=O)C(F)(F)F)cc3C)ccc21
InChIInChI=1S/C27H27F3N2O5S2/c1-16(2)23-15-32(38(33,34)25-9-7-6-8-17(25)3)24-11-10-20(31-26(23)24)14-22-18(4)12-21(13-19(22)5)37-39(35,36)27(28,29)30/h6-13,15-16H,14H2,1-5H3
InChIKeyRVLYMLMZQOLWQQ-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.14
Rot. Bonds7

About [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 162619609) has the molecular formula C27H27F3N2O5S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID162619609
Molecular FormulaC27H27F3N2O5S2
Molecular Weight580.65 g/mol
Exact Mass580.13
IUPAC Name[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1S(=O)(=O)n1cc(C(C)C)c2nc(Cc3c(C)cc(OS(=O)(=O)C(F)(F)F)cc3C)ccc21
InChIInChI=1S/C27H27F3N2O5S2/c1-16(2)23-15-32(38(33,34)25-9-7-6-8-17(25)3)24-11-10-20(31-26(23)24)14-22-18(4)12-21(13-19(22)5)37-39(35,36)27(28,29)30/h6-13,15-16H,14H2,1-5H3
InChIKeyRVLYMLMZQOLWQQ-UHFFFAOYSA-N
XLogP6.14
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate (CID 162619609) is [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate is Cc1ccccc1S(=O)(=O)n1cc(C(C)C)c2nc(Cc3c(C)cc(OS(=O)(=O)C(F)(F)F)cc3C)ccc21.
What is the InChIKey of [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RVLYMLMZQOLWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5S2/c1-16(2)23-15-32(38(33,34)25-9-7-6-8-17(25)3)24-11-10-20(31-26(23)24)14-22-18(4)12-21(13-19(22)5)37-39(35,36)27(28,29)30/h6-13,15-16H,14H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 580.65 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).