4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C30H28F3N7O2 — CID 146231720

About 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146231720) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146231720
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(c1cccc(NCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C30H28F3N7O2/c31-30(32,33)27-25(18-36-37-28(27)41)40-19-21-6-1-2-9-23(21)24(40)17-35-22-8-5-7-20(16-22)29(42)39-14-12-38(13-15-39)26-10-3-4-11-34-26/h1-11,16,18,24,35H,12-15,17,19H2,(H,37,41)
• InChIKey: DQRYITYQSGVFQN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146231720) is 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(c1cccc(NCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is DQRYITYQSGVFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c31-30(32,33)27-25(18-36-37-28(27)41)40-19-21-6-1-2-9-23(21)24(40)17-35-22-8-5-7-20(16-22)29(42)39-14-12-38(13-15-39)26-10-3-4-11-34-26/h1-11,16,18,24,35H,12-15,17,19H2,(H,37,41).

What are the key properties of 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 575.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146231720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).