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

C19H18ClF2N3S — CID 122525922

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525922) has the molecular formula C19H18ClF2N3S and a molecular weight of 393.89 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 122525922
• Molecular Formula: C19H18ClF2N3S
• Molecular Weight: 393.89 g/mol
• Exact Mass: 393.09
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N2CCC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
• InChI: InChI=1S/C19H18ClF2N3S/c20-16-7-6-15(26-16)17-12-4-2-1-3-5-14(12)24-18(13(17)10-23)25-9-8-19(21,22)11-25/h6-7H,1-5,8-9,11H2
• InChIKey: PUMWEMQJESUTSD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.89
LogP ≤ 5	5.45
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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122525922) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N2CCC(F)(F)C2)nc2c(c1-c1ccc(Cl)s1)CCCCC2.

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

The InChIKey is PUMWEMQJESUTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3S/c20-16-7-6-15(26-16)17-12-4-2-1-3-5-14(12)24-18(13(17)10-23)25-9-8-19(21,22)11-25/h6-7H,1-5,8-9,11H2.

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 393.89 g/mol, XLogP of 5.45, 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-difluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).