3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C23H15ClF4N6O3 — CID 130280662

About 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 130280662) has the molecular formula C23H15ClF4N6O3 and a molecular weight of 534.86 g/mol. Its IUPAC name is 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 130280662
• Molecular Formula: C23H15ClF4N6O3
• Molecular Weight: 534.86 g/mol
• Exact Mass: 534.08
• IUPAC Name: 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: C=N/C=C(\C=C(/C)F)c1cc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
• InChI: InChI=1S/C23H15ClF4N6O3/c1-12(25)3-14(9-30-2)18-7-16(32-33-21(18)35)10-34-11-31-20(23(26,27)28)19(22(34)36)37-17-5-13(8-29)4-15(24)6-17/h3-7,9,11H,2,10H2,1H3,(H,33,35)/b12-3+,14-9+
• InChIKey: GTUVEPVTCYBAQC-YGWOEPMNSA-N
• XLogP: 4.63
• TPSA: 126.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 130280662) is 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is C=N/C=C(\C=C(/C)F)c1cc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O.

What is the InChIKey of 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is GTUVEPVTCYBAQC-YGWOEPMNSA-N. The full InChI is InChI=1S/C23H15ClF4N6O3/c1-12(25)3-14(9-30-2)18-7-16(32-33-21(18)35)10-34-11-31-20(23(26,27)28)19(22(34)36)37-17-5-13(8-29)4-15(24)6-17/h3-7,9,11H,2,10H2,1H3,(H,33,35)/b12-3+,14-9+.

What are the key properties of 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 534.86 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 130280662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).