6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile

C23H24FN3O2S — CID 144554605

IUPAC6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1c(CCN2CCC(F)(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H24FN3O2S/c1-16-18(3-4-19-20(16)14-29-22(19)28)6-9-27-10-7-23(24,8-11-27)15-30-21-5-2-17(12-25)13-26-21/h2-5,13H,6-11,14-15H2,1H3
InChIKeyJDWULVXIXCJFED-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.07
Rot. Bonds6

About 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile

6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 144554605) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID144554605
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1c(CCN2CCC(F)(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H24FN3O2S/c1-16-18(3-4-19-20(16)14-29-22(19)28)6-9-27-10-7-23(24,8-11-27)15-30-21-5-2-17(12-25)13-26-21/h2-5,13H,6-11,14-15H2,1H3
InChIKeyJDWULVXIXCJFED-UHFFFAOYSA-N
XLogP4.07
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 144554605) is 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1c(CCN2CCC(F)(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is JDWULVXIXCJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-16-18(3-4-19-20(16)14-29-22(19)28)6-9-27-10-7-23(24,8-11-27)15-30-21-5-2-17(12-25)13-26-21/h2-5,13H,6-11,14-15H2,1H3.
What are the key properties of 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 425.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 144554605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).