6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C30H25F3N8O3 — CID 146218031

About 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218031) has the molecular formula C30H25F3N8O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218031
• Molecular Formula: C30H25F3N8O3
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.20
• IUPAC Name: 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cncc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C30H25F3N8O3/c31-30(32,33)27-24(16-37-38-28(27)42)41-17-20-3-1-2-4-23(20)25(41)18-44-22-11-21(14-35-15-22)29(43)40-9-7-39(8-10-40)26-6-5-19(12-34)13-36-26/h1-6,11,13-16,25H,7-10,17-18H2,(H,38,42)
• InChIKey: VDLXRIQJJMPWQS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 131.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218031) is 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cncc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1.

What is the InChIKey of 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is VDLXRIQJJMPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O3/c31-30(32,33)27-24(16-37-38-28(27)42)41-17-20-3-1-2-4-23(20)25(41)18-44-22-11-21(14-35-15-22)29(43)40-9-7-39(8-10-40)26-6-5-19(12-34)13-36-26/h1-6,11,13-16,25H,7-10,17-18H2,(H,38,42).

What are the key properties of 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 602.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).