3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one

C30H35ClFN7O3 — CID 176589446

About 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one

3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one (PubChem CID 176589446) has the molecular formula C30H35ClFN7O3 and a molecular weight of 596.11 g/mol. Its IUPAC name is 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one
• PubChem CID: 176589446
• Molecular Formula: C30H35ClFN7O3
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.25
• IUPAC Name: 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one
• SMILES: CN1CCN(CCC(=O)Cc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3CCOC3=O)ccn2)CC1
• InChI: InChI=1S/C30H35ClFN7O3/c1-37-10-12-39(13-11-37)9-6-24(40)17-23-16-22(5-8-33-23)34-28-18-27(25-15-21(31)3-4-26(25)32)35-36-29(28)38(2)19-20-7-14-42-30(20)41/h3-5,8,15-16,18,20H,6-7,9-14,17,19H2,1-2H3,(H,33,34,35)
• InChIKey: CFOKXLXVWGVLMC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one?

The IUPAC name of 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one (CID 176589446) is 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one.

What is the SMILES notation for 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one?

The canonical SMILES for 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one is CN1CCN(CCC(=O)Cc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3CCOC3=O)ccn2)CC1.

What is the InChIKey of 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one?

The InChIKey is CFOKXLXVWGVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O3/c1-37-10-12-39(13-11-37)9-6-24(40)17-23-16-22(5-8-33-23)34-28-18-27(25-15-21(31)3-4-26(25)32)35-36-29(28)38(2)19-20-7-14-42-30(20)41/h3-5,8,15-16,18,20H,6-7,9-14,17,19H2,1-2H3,(H,33,34,35).

What are the key properties of 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one?

3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one has a molecular weight of 596.11 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one is sourced from PubChem (CID 176589446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).