2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H15FN2O4 — CID 1382542

IUPAC2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc([C@@H](Nc2ccccc2F)c2ccccn2)c1O
InChIInChI=1S/C18H15FN2O4/c19-12-5-1-2-6-13(12)21-16(14-7-3-4-8-20-14)18-17(24)15(23)9-11(10-22)25-18/h1-9,16,21-22,24H,10H2/t16-/m0/s1
InChIKeyZUWRLQJWMRVKOS-INIZCTEOSA-N
MW342.33 g/mol
LogP2.57
Rot. Bonds5

About 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 1382542) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID1382542
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc([C@@H](Nc2ccccc2F)c2ccccn2)c1O
InChIInChI=1S/C18H15FN2O4/c19-12-5-1-2-6-13(12)21-16(14-7-3-4-8-20-14)18-17(24)15(23)9-11(10-22)25-18/h1-9,16,21-22,24H,10H2/t16-/m0/s1
InChIKeyZUWRLQJWMRVKOS-INIZCTEOSA-N
XLogP2.57
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 1382542) is 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc([C@@H](Nc2ccccc2F)c2ccccn2)c1O.
What is the InChIKey of 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is ZUWRLQJWMRVKOS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-12-5-1-2-6-13(12)21-16(14-7-3-4-8-20-14)18-17(24)15(23)9-11(10-22)25-18/h1-9,16,21-22,24H,10H2/t16-/m0/s1.
What are the key properties of 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 342.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1382542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).