6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H28F3N7O3 — CID 170221395

About 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 170221395) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170221395
• Molecular Formula: C27H28F3N7O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.22
• IUPAC Name: 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(O)c3cccc(OCC4CCN(c5cn[nH]c(=O)c5C(F)(F)F)C4)c3)CC2)nc1
• InChI: InChI=1S/C27H28F3N7O3/c28-27(29,30)24-22(15-33-34-25(24)38)37-7-6-19(16-37)17-40-21-3-1-2-20(12-21)26(39)36-10-8-35(9-11-36)23-5-4-18(13-31)14-32-23/h1-5,12,14-15,19,26,39H,6-11,16-17H2,(H,34,38)
• InChIKey: YDKKZNSQUGYUFR-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 170221395) is 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(O)c3cccc(OCC4CCN(c5cn[nH]c(=O)c5C(F)(F)F)C4)c3)CC2)nc1.

What is the InChIKey of 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is YDKKZNSQUGYUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c28-27(29,30)24-22(15-33-34-25(24)38)37-7-6-19(16-37)17-40-21-3-1-2-20(12-21)26(39)36-10-8-35(9-11-36)23-5-4-18(13-31)14-32-23/h1-5,12,14-15,19,26,39H,6-11,16-17H2,(H,34,38).

What are the key properties of 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 555.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[hydroxy-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170221395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).