5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

C24H26ClFN4O2S — CID 176866945

About 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 176866945) has the molecular formula C24H26ClFN4O2S and a molecular weight of 489.02 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
• PubChem CID: 176866945
• Molecular Formula: C24H26ClFN4O2S
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.14
• IUPAC Name: 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
• SMILES: N#Cc1c(N2CCC(c3ccc(Cl)cc3)C(F)C2)nc2c(c1NC1(CO)CCC1)S(=O)CC2
• InChI: InChI=1S/C24H26ClFN4O2S/c25-16-4-2-15(3-5-16)17-6-10-30(13-19(17)26)23-18(12-27)21(29-24(14-31)8-1-9-24)22-20(28-23)7-11-33(22)32/h2-5,17,19,31H,1,6-11,13-14H2,(H,28,29)
• InChIKey: IDQJNCOSVHNFCS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?

The IUPAC name of 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (CID 176866945) is 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.

What is the SMILES notation for 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?

The canonical SMILES for 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is N#Cc1c(N2CCC(c3ccc(Cl)cc3)C(F)C2)nc2c(c1NC1(CO)CCC1)S(=O)CC2.

What is the InChIKey of 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?

The InChIKey is IDQJNCOSVHNFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S/c25-16-4-2-15(3-5-16)17-6-10-30(13-19(17)26)23-18(12-27)21(29-24(14-31)8-1-9-24)22-20(28-23)7-11-33(22)32/h2-5,17,19,31H,1,6-11,13-14H2,(H,28,29).

What are the key properties of 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?

5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 489.02 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 176866945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).