4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C20H20ClF2N3S — CID 122526028

About 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122526028) has the molecular formula C20H20ClF2N3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 122526028
• Molecular Formula: C20H20ClF2N3S
• Molecular Weight: 407.92 g/mol
• Exact Mass: 407.10
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N2CCCC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
• InChI: InChI=1S/C20H20ClF2N3S/c21-17-8-7-16(27-17)18-13-5-2-1-3-6-15(13)25-19(14(18)11-24)26-10-4-9-20(22,23)12-26/h7-8H,1-6,9-10,12H2
• InChIKey: CMFFRJCAZVFDDO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.92
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122526028) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N2CCCC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2.

What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The InChIKey is CMFFRJCAZVFDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3S/c21-17-8-7-16(27-17)18-13-5-2-1-3-6-15(13)25-19(14(18)11-24)26-10-4-9-20(22,23)12-26/h7-8H,1-6,9-10,12H2.

What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 407.92 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122526028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).