2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine

C33H14F10N2O — CID 138468168

About 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine

2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine (PubChem CID 138468168) has the molecular formula C33H14F10N2O and a molecular weight of 644.47 g/mol. Its IUPAC name is 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
• PubChem CID: 138468168
• Molecular Formula: C33H14F10N2O
• Molecular Weight: 644.47 g/mol
• Exact Mass: 644.09
• IUPAC Name: 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
• SMILES: Cc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C33H14F10N2O/c1-17-15-44-31(45-16-17)20-5-4-19(25(34)13-20)3-2-18-10-27(36)29(28(37)11-18)33(42,43)46-22-6-7-23-21(12-22)14-26(35)24(30(23)38)8-9-32(39,40)41/h4-7,10-16H,1H3
• InChIKey: JMUVYXAFFCVIGK-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.47
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine?

The IUPAC name of 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine (CID 138468168) is 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine?

The canonical SMILES for 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine is Cc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine?

The InChIKey is JMUVYXAFFCVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F10N2O/c1-17-15-44-31(45-16-17)20-5-4-19(25(34)13-20)3-2-18-10-27(36)29(28(37)11-18)33(42,43)46-22-6-7-23-21(12-22)14-26(35)24(30(23)38)8-9-32(39,40)41/h4-7,10-16H,1H3.

What are the key properties of 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine?

2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine has a molecular weight of 644.47 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine is sourced from PubChem (CID 138468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).