6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H26FN3O2S — CID 86280958

IUPAC6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccc(F)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H26FN3O2S/c1-23(2)13-18-19(14-25)22(30-11-6-16-4-3-5-17(24)12-16)26-21(20(18)15-29-23)27-7-9-28-10-8-27/h3-5,12H,6-11,13,15H2,1-2H3
InChIKeyWIDJFCNSJNYJNN-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.12
Rot. Bonds5

About 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86280958) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86280958
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccc(F)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H26FN3O2S/c1-23(2)13-18-19(14-25)22(30-11-6-16-4-3-5-17(24)12-16)26-21(20(18)15-29-23)27-7-9-28-10-8-27/h3-5,12H,6-11,13,15H2,1-2H3
InChIKeyWIDJFCNSJNYJNN-UHFFFAOYSA-N
XLogP4.12
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86280958) is 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCc3cccc(F)c3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is WIDJFCNSJNYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-23(2)13-18-19(14-25)22(30-11-6-16-4-3-5-17(24)12-16)26-21(20(18)15-29-23)27-7-9-28-10-8-27/h3-5,12H,6-11,13,15H2,1-2H3.
What are the key properties of 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86280958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).