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

C27H27F3N2O5S2 — CID 155268695

IUPAC[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)ccc32)cc1
InChIInChI=1S/C27H27F3N2O5S2/c1-16(2)24-15-32(38(33,34)22-9-6-17(3)7-10-22)25-11-8-20(31-26(24)25)14-23-18(4)12-21(13-19(23)5)37-39(35,36)27(28,29)30/h6-13,15-16H,14H2,1-5H3
InChIKeyWWQNZQHQFPZGRH-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.14
Rot. Bonds7

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

[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 155268695) has the molecular formula C27H27F3N2O5S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID155268695
Molecular FormulaC27H27F3N2O5S2
Molecular Weight580.65 g/mol
Exact Mass580.13
IUPAC Name[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)ccc32)cc1
InChIInChI=1S/C27H27F3N2O5S2/c1-16(2)24-15-32(38(33,34)22-9-6-17(3)7-10-22)25-11-8-20(31-26(24)25)14-23-18(4)12-21(13-19(23)5)37-39(35,36)27(28,29)30/h6-13,15-16H,14H2,1-5H3
InChIKeyWWQNZQHQFPZGRH-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-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate (CID 155268695) is [3,5-dimethyl-4-[[1-(4-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-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-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)ccc32)cc1.
What is the InChIKey of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WWQNZQHQFPZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5S2/c1-16(2)24-15-32(38(33,34)22-9-6-17(3)7-10-22)25-11-8-20(31-26(24)25)14-23-18(4)12-21(13-19(23)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-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[[1-(4-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-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155268695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).