3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

C61H46Cl3F2N11O6 — CID 167584277

About 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (PubChem CID 167584277) has the molecular formula C61H46Cl3F2N11O6 and a molecular weight of 1173.46 g/mol. Its IUPAC name is 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
• PubChem CID: 167584277
• Molecular Formula: C61H46Cl3F2N11O6
• Molecular Weight: 1173.46 g/mol
• Exact Mass: 1171.27
• IUPAC Name: 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
• SMILES: CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(Cl)c3Cl)cn2)n1.CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)cn2)n1
• InChI: InChI=1S/C37H28ClFN6O3.C24H18Cl2FN5O3/c1-23(2)45-22-29(24-13-15-27(39)16-14-24)36(47)35(44-45)30(46)19-32-41-20-28(21-42-32)48-31-17-18-40-37(33(31)38)43-34(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-13(2)32-12-17(14-3-5-15(27)6-4-14)23(34)22(31-32)18(33)9-20-29-10-16(11-30-20)35-19-7-8-28-24(26)21(19)25/h3-18,20-23H,19H2,1-2H3;3-8,10-13H,9H2,1-2H3
• InChIKey: HOSYCJOYFLXCNX-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 212.08 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.46
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The IUPAC name of 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (CID 167584277) is 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.

What is the SMILES notation for 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The canonical SMILES for 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(Cl)c3Cl)cn2)n1.CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)cn2)n1.

What is the InChIKey of 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The InChIKey is HOSYCJOYFLXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28ClFN6O3.C24H18Cl2FN5O3/c1-23(2)45-22-29(24-13-15-27(39)16-14-24)36(47)35(44-45)30(46)19-32-41-20-28(21-42-32)48-31-17-18-40-37(33(31)38)43-34(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-13(2)32-12-17(14-3-5-15(27)6-4-14)23(34)22(31-32)18(33)9-20-29-10-16(11-30-20)35-19-7-8-28-24(26)21(19)25/h3-18,20-23H,19H2,1-2H3;3-8,10-13H,9H2,1-2H3.

What are the key properties of 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one has a molecular weight of 1173.46 g/mol, XLogP of 13.20, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is sourced from PubChem (CID 167584277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).