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

C18H16ClF2N3S — CID 122525929

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525929) has the molecular formula C18H16ClF2N3S and a molecular weight of 379.86 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-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-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 122525929
• Molecular Formula: C18H16ClF2N3S
• Molecular Weight: 379.86 g/mol
• Exact Mass: 379.07
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N2CC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
• InChI: InChI=1S/C18H16ClF2N3S/c19-15-7-6-14(25-15)16-11-4-2-1-3-5-13(11)23-17(12(16)8-22)24-9-18(20,21)10-24/h6-7H,1-5,9-10H2
• InChIKey: BCFNKESQOBOCPY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.86
LogP ≤ 5	5.06
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-difluoroazetidin-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-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122525929) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-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-difluoroazetidin-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-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N2CC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2.

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

The InChIKey is BCFNKESQOBOCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3S/c19-15-7-6-14(25-15)16-11-4-2-1-3-5-13(11)23-17(12(16)8-22)24-9-18(20,21)10-24/h6-7H,1-5,9-10H2.

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 379.86 g/mol, XLogP of 5.06, 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-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122525929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).