[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate

C20H20F3IN2O3S2 — CID 155276743

IUPAC[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2c(n1)c(C(C)C)cn2SI
InChIInChI=1S/C20H20F3IN2O3S2/c1-11(2)17-10-26(30-24)18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)29-31(27,28)20(21,22)23/h5-8,10-11H,9H2,1-4H3
InChIKeyWNOXQBYZRUTXOL-UHFFFAOYSA-N
MW584.42 g/mol
LogP6.44
Rot. Bonds6

About [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate

[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 155276743) has the molecular formula C20H20F3IN2O3S2 and a molecular weight of 584.42 g/mol. Its IUPAC name is [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID155276743
Molecular FormulaC20H20F3IN2O3S2
Molecular Weight584.42 g/mol
Exact Mass583.99
IUPAC Name[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2c(n1)c(C(C)C)cn2SI
InChIInChI=1S/C20H20F3IN2O3S2/c1-11(2)17-10-26(30-24)18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)29-31(27,28)20(21,22)23/h5-8,10-11H,9H2,1-4H3
InChIKeyWNOXQBYZRUTXOL-UHFFFAOYSA-N
XLogP6.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 155276743) is [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2c(n1)c(C(C)C)cn2SI.
What is the InChIKey of [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is WNOXQBYZRUTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3IN2O3S2/c1-11(2)17-10-26(30-24)18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)29-31(27,28)20(21,22)23/h5-8,10-11H,9H2,1-4H3.
What are the key properties of [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 584.42 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-iodosulfanyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155276743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).