2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile

C19H19FN4O4S — CID 142309461

IUPAC2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
SMILESCc1nc(C#N)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F
InChIInChI=1S/C12H15N3O3S.C7H4FNO/c1-9-11(3-2-10(6-13)14-9)19(18)15-5-4-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h2-3,16-17H,4-5,7-8H2,1H3;1-3,10H
InChIKeyNQIHIVAQCLTNMA-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.12
Rot. Bonds3

About 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile

2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile (PubChem CID 142309461) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
PubChem CID142309461
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
SMILESCc1nc(C#N)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F
InChIInChI=1S/C12H15N3O3S.C7H4FNO/c1-9-11(3-2-10(6-13)14-9)19(18)15-5-4-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h2-3,16-17H,4-5,7-8H2,1H3;1-3,10H
InChIKeyNQIHIVAQCLTNMA-UHFFFAOYSA-N
XLogP1.12
TPSA141.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile?
The IUPAC name of 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile (CID 142309461) is 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile?
The canonical SMILES for 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile is Cc1nc(C#N)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F.
What is the InChIKey of 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile?
The InChIKey is NQIHIVAQCLTNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S.C7H4FNO/c1-9-11(3-2-10(6-13)14-9)19(18)15-5-4-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h2-3,16-17H,4-5,7-8H2,1H3;1-3,10H.
What are the key properties of 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile?
2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile has a molecular weight of 418.45 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 142309461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).