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

C29H24F3N9O3 — CID 146219369

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

6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219369) has the molecular formula C29H24F3N9O3 and a molecular weight of 603.57 g/mol. Its IUPAC name is 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146219369
• Molecular Formula: C29H24F3N9O3
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.20
• IUPAC Name: 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cncc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1
• InChI: InChI=1S/C29H24F3N9O3/c30-29(31,32)26-22(14-36-38-27(26)42)41-16-19-3-1-2-4-20(19)23(41)17-44-25-15-34-13-21(37-25)28(43)40-9-7-39(8-10-40)24-6-5-18(11-33)12-35-24/h1-6,12-15,23H,7-10,16-17H2,(H,38,42)
• InChIKey: YEXRWCDNUQDTBM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 144.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219369) is 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cncc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1.

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

The InChIKey is YEXRWCDNUQDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N9O3/c30-29(31,32)26-22(14-36-38-27(26)42)41-16-19-3-1-2-4-20(19)23(41)17-44-25-15-34-13-21(37-25)28(43)40-9-7-39(8-10-40)24-6-5-18(11-33)12-35-24/h1-6,12-15,23H,7-10,16-17H2,(H,38,42).

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

6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 603.57 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).