[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate

C14H16F3N3O3S — CID 12041812

IUPAC[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(=O)(=O)C(F)(F)F)nc23)CC1
InChIInChI=1S/C14H16F3N3O3S/c1-20-6-4-9(5-7-20)10-8-18-11-2-3-12(19-13(10)11)23-24(21,22)14(15,16)17/h2-3,8-9,18H,4-7H2,1H3
InChIKeyBNABGEMRGNXSMW-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.60
Rot. Bonds3

About [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate

[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate (PubChem CID 12041812) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate
PubChem CID12041812
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(=O)(=O)C(F)(F)F)nc23)CC1
InChIInChI=1S/C14H16F3N3O3S/c1-20-6-4-9(5-7-20)10-8-18-11-2-3-12(19-13(10)11)23-24(21,22)14(15,16)17/h2-3,8-9,18H,4-7H2,1H3
InChIKeyBNABGEMRGNXSMW-UHFFFAOYSA-N
XLogP2.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate (CID 12041812) is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate is CN1CCC(c2c[nH]c3ccc(OS(=O)(=O)C(F)(F)F)nc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate?
The InChIKey is BNABGEMRGNXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-20-6-4-9(5-7-20)10-8-18-11-2-3-12(19-13(10)11)23-24(21,22)14(15,16)17/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate?
[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 12041812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).