[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate

C16H13F6N5O3S — CID 134557848

IUPAC[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate
SMILESCn1c(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CCCC3)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C16H13F6N5O3S/c1-26-12-11(6-8(7-23-12)15(17,18)19)24-14(26)27-13(30-31(28,29)16(20,21)22)9-4-2-3-5-10(9)25-27/h6-7H,2-5H2,1H3
InChIKeyFSKDRWFEAVUBBA-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.28
Rot. Bonds3

About [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate

[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate (PubChem CID 134557848) has the molecular formula C16H13F6N5O3S and a molecular weight of 469.37 g/mol. Its IUPAC name is [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate
PubChem CID134557848
Molecular FormulaC16H13F6N5O3S
Molecular Weight469.37 g/mol
Exact Mass469.06
IUPAC Name[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate
SMILESCn1c(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CCCC3)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C16H13F6N5O3S/c1-26-12-11(6-8(7-23-12)15(17,18)19)24-14(26)27-13(30-31(28,29)16(20,21)22)9-4-2-3-5-10(9)25-27/h6-7H,2-5H2,1H3
InChIKeyFSKDRWFEAVUBBA-UHFFFAOYSA-N
XLogP3.28
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate (CID 134557848) is [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate is Cn1c(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CCCC3)nc2cc(C(F)(F)F)cnc21.
What is the InChIKey of [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate?
The InChIKey is FSKDRWFEAVUBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N5O3S/c1-26-12-11(6-8(7-23-12)15(17,18)19)24-14(26)27-13(30-31(28,29)16(20,21)22)9-4-2-3-5-10(9)25-27/h6-7H,2-5H2,1H3.
What are the key properties of [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate?
[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate has a molecular weight of 469.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,5,6,7-tetrahydroindazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134557848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).