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

C26H33FN4O2S — CID 86281751

IUPAC6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3cccc(F)c3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H33FN4O2S/c1-26(2)16-21-22(17-28)25(34-14-7-19-5-4-6-20(27)15-19)29-24(23(21)18-33-26)31-10-8-30(9-11-31)12-13-32-3/h4-6,15H,7-14,16,18H2,1-3H3
InChIKeyRJEMZAXDDMROJR-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.05
Rot. Bonds8

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

6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281751) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281751
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC Name6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3cccc(F)c3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H33FN4O2S/c1-26(2)16-21-22(17-28)25(34-14-7-19-5-4-6-20(27)15-19)29-24(23(21)18-33-26)31-10-8-30(9-11-31)12-13-32-3/h4-6,15H,7-14,16,18H2,1-3H3
InChIKeyRJEMZAXDDMROJR-UHFFFAOYSA-N
XLogP4.05
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281751) is 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3cccc(F)c3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is RJEMZAXDDMROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-26(2)16-21-22(17-28)25(34-14-7-19-5-4-6-20(27)15-19)29-24(23(21)18-33-26)31-10-8-30(9-11-31)12-13-32-3/h4-6,15H,7-14,16,18H2,1-3H3.
What are the key properties of 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 484.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).