2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C17H21FN2O4 — CID 74982389

IUPAC2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn21
InChIInChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
InChIKeyGTFOIXYCSJUOKQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.50
Rot. Bonds5

About 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 74982389) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID74982389
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn21
InChIInChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
InChIKeyGTFOIXYCSJUOKQ-UHFFFAOYSA-N
XLogP0.50
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 74982389) is 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn21.
What is the InChIKey of 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is GTFOIXYCSJUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2.
What are the key properties of 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 336.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 74982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).