2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane

C32H39Cl2FN6O — CID 142349195

About 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane

2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane (PubChem CID 142349195) has the molecular formula C32H39Cl2FN6O and a molecular weight of 613.61 g/mol. Its IUPAC name is 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
• PubChem CID: 142349195
• Molecular Formula: C32H39Cl2FN6O
• Molecular Weight: 613.61 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
• SMILES: CC.CC.N#Cc1ccccc1N1CCN(Cc2c(Cl)ccc(C(=O)N3CCN(c4ccc(F)cn4)CC3)c2Cl)CC1
• InChI: InChI=1S/C28H27Cl2FN6O.2C2H6/c29-24-7-6-22(28(38)37-15-13-36(14-16-37)26-8-5-21(31)18-33-26)27(30)23(24)19-34-9-11-35(12-10-34)25-4-2-1-3-20(25)17-32;2*1-2/h1-8,18H,9-16,19H2;2*1-2H3
• InChIKey: SSSKTBZIYNFXFE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 66.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane?

The IUPAC name of 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane (CID 142349195) is 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane.

What is the SMILES notation for 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane?

The canonical SMILES for 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane is CC.CC.N#Cc1ccccc1N1CCN(Cc2c(Cl)ccc(C(=O)N3CCN(c4ccc(F)cn4)CC3)c2Cl)CC1.

What is the InChIKey of 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane?

The InChIKey is SSSKTBZIYNFXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O.2C2H6/c29-24-7-6-22(28(38)37-15-13-36(14-16-37)26-8-5-21(31)18-33-26)27(30)23(24)19-34-9-11-35(12-10-34)25-4-2-1-3-20(25)17-32;2*1-2/h1-8,18H,9-16,19H2;2*1-2H3.

What are the key properties of 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane?

2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane has a molecular weight of 613.61 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane is sourced from PubChem (CID 142349195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).