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

C23H24FN3O3S — CID 71516582

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

6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 71516582) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• PubChem CID: 71516582
• Molecular Formula: C23H24FN3O3S
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.15
• IUPAC Name: 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• SMILES: Cc1c([C@@H](O)CN2CCC(F)(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C23H24FN3O3S/c1-15-17(3-4-18-19(15)13-30-22(18)29)20(28)12-27-8-6-23(24,7-9-27)14-31-21-5-2-16(10-25)11-26-21/h2-5,11,20,28H,6-9,12-14H2,1H3/t20-/m0/s1
• InChIKey: VKIASIMNFLRQRM-FQEVSTJZSA-N
• XLogP: 3.56
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-1-[(2R)-2-hydroxy-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-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 71516582) is 6-[[4-fluoro-1-[(2R)-2-hydroxy-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-[(2R)-2-hydroxy-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-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CCC(F)(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O.

What is the InChIKey of 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The InChIKey is VKIASIMNFLRQRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-15-17(3-4-18-19(15)13-30-22(18)29)20(28)12-27-8-6-23(24,7-9-27)14-31-21-5-2-16(10-25)11-26-21/h2-5,11,20,28H,6-9,12-14H2,1H3/t20-/m0/s1.

What are the key properties of 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71516582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).