[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate

C20H14F3N3O3S — CID 87719945

IUPAC[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate
SMILESCn1c(-c2cccnc2)c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc21
InChIInChI=1S/C20H14F3N3O3S/c1-26-16-5-3-11-25-18(16)17(19(26)14-4-2-10-24-12-14)13-6-8-15(9-7-13)29-30(27,28)20(21,22)23/h2-12H,1H3
InChIKeyJAUDOOFPPAXYAO-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.53
Rot. Bonds4

About [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate

[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 87719945) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID87719945
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate
SMILESCn1c(-c2cccnc2)c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc21
InChIInChI=1S/C20H14F3N3O3S/c1-26-16-5-3-11-25-18(16)17(19(26)14-4-2-10-24-12-14)13-6-8-15(9-7-13)29-30(27,28)20(21,22)23/h2-12H,1H3
InChIKeyJAUDOOFPPAXYAO-UHFFFAOYSA-N
XLogP4.53
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate (CID 87719945) is [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate is Cn1c(-c2cccnc2)c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc21.
What is the InChIKey of [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is JAUDOOFPPAXYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-26-16-5-3-11-25-18(16)17(19(26)14-4-2-10-24-12-14)13-6-8-15(9-7-13)29-30(27,28)20(21,22)23/h2-12H,1H3.
What are the key properties of [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate?
[4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 433.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87719945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).