6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C25H22Cl2N4O2 — CID 68728044

About 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 68728044) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 68728044
• Molecular Formula: C25H22Cl2N4O2
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.11
• IUPAC Name: 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: Cc1ccc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
• InChI: InChI=1S/C25H22Cl2N4O2/c1-16-2-4-19(13-29-16)25(32)31-14-20(8-9-33-24-7-3-17(11-28)12-30-24)21(15-31)18-5-6-22(26)23(27)10-18/h2-7,10,12-13,20-21H,8-9,14-15H2,1H3
• InChIKey: GFUOUPBWTOHTDD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 68728044) is 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is Cc1ccc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1.

What is the InChIKey of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The InChIKey is GFUOUPBWTOHTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c1-16-2-4-19(13-29-16)25(32)31-14-20(8-9-33-24-7-3-17(11-28)12-30-24)21(15-31)18-5-6-22(26)23(27)10-18/h2-7,10,12-13,20-21H,8-9,14-15H2,1H3.

What are the key properties of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 481.38 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 68728044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).