3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile

C22H14ClF5N4O4 — CID 155320105

About 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile

3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile (PubChem CID 155320105) has the molecular formula C22H14ClF5N4O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile
• PubChem CID: 155320105
• Molecular Formula: C22H14ClF5N4O4
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.06
• IUPAC Name: 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile
• SMILES: COc1nc(C(C)=O)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O
• InChI: InChI=1S/C22H14ClF5N4O4/c1-10(33)14-4-3-11(19(31-14)35-2)8-32-9-30-18(22(27,28)21(25)26)17(20(32)34)36-15-6-13(23)5-12(7-29)16(15)24/h3-6,9,21H,8H2,1-2H3
• InChIKey: QXHQBSHBNYARTM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 107.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile?

The IUPAC name of 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile (CID 155320105) is 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile.

What is the SMILES notation for 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile?

The canonical SMILES for 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile is COc1nc(C(C)=O)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O.

What is the InChIKey of 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile?

The InChIKey is QXHQBSHBNYARTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N4O4/c1-10(33)14-4-3-11(19(31-14)35-2)8-32-9-30-18(22(27,28)21(25)26)17(20(32)34)36-15-6-13(23)5-12(7-29)16(15)24/h3-6,9,21H,8H2,1-2H3.

What are the key properties of 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile?

3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile has a molecular weight of 528.82 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile is sourced from PubChem (CID 155320105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).