(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C16H19FN2O4 — CID 54582273

IUPAC(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(F)cc3)cn21
InChIInChI=1S/C16H19FN2O4/c17-10-4-1-9(2-5-10)3-6-11-7-19-12(8-20)13(21)14(22)15(23)16(19)18-11/h1-2,4-5,7,12-15,20-23H,3,6,8H2/t12-,13-,14+,15-/m1/s1
InChIKeyOYJIWSJALJZXAW-APIJFGDWSA-N
MW322.34 g/mol
LogP0.11
Rot. Bonds4

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

(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 54582273) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID54582273
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(F)cc3)cn21
InChIInChI=1S/C16H19FN2O4/c17-10-4-1-9(2-5-10)3-6-11-7-19-12(8-20)13(21)14(22)15(23)16(19)18-11/h1-2,4-5,7,12-15,20-23H,3,6,8H2/t12-,13-,14+,15-/m1/s1
InChIKeyOYJIWSJALJZXAW-APIJFGDWSA-N
XLogP0.11
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 54582273) is (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(F)cc3)cn21.
What is the InChIKey of (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is OYJIWSJALJZXAW-APIJFGDWSA-N. The full InChI is InChI=1S/C16H19FN2O4/c17-10-4-1-9(2-5-10)3-6-11-7-19-12(8-20)13(21)14(22)15(23)16(19)18-11/h1-2,4-5,7,12-15,20-23H,3,6,8H2/t12-,13-,14+,15-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 322.34 g/mol, XLogP of 0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S)-2-[2-(4-fluorophenyl)ethyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 54582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).