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

C22H15ClF6N4O3 — CID 155320439

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

3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile (PubChem CID 155320439) has the molecular formula C22H15ClF6N4O3 and a molecular weight of 532.83 g/mol. Its IUPAC name is 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile
• PubChem CID: 155320439
• Molecular Formula: C22H15ClF6N4O3
• Molecular Weight: 532.83 g/mol
• Exact Mass: 532.07
• IUPAC Name: 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile
• SMILES: COc1nc(Cl)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(C(F)F)cc(C#N)c2C)c1=O
• InChI: InChI=1S/C22H15ClF6N4O3/c1-10-13(7-30)5-12(18(24)25)6-14(10)36-16-17(22(28,29)21(26)27)31-9-33(20(16)34)8-11-3-4-15(23)32-19(11)35-2/h3-6,9,18,21H,8H2,1-2H3
• InChIKey: CYXFRBAVPRBPLX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.83
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile (CID 155320439) is 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile.

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

The canonical SMILES for 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile is COc1nc(Cl)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(C(F)F)cc(C#N)c2C)c1=O.

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

The InChIKey is CYXFRBAVPRBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6N4O3/c1-10-13(7-30)5-12(18(24)25)6-14(10)36-16-17(22(28,29)21(26)27)31-9-33(20(16)34)8-11-3-4-15(23)32-19(11)35-2/h3-6,9,18,21H,8H2,1-2H3.

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

3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile has a molecular weight of 532.83 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile is sourced from PubChem (CID 155320439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).