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]pyrimidine

C32H12F10N2O — CID 138458298

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]pyrimidine

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]pyrimidine (PubChem CID 138458298) has the molecular formula C32H12F10N2O and a molecular weight of 630.44 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]pyrimidine.

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]pyrimidine
• PubChem CID: 138458298
• Molecular Formula: C32H12F10N2O
• Molecular Weight: 630.44 g/mol
• Exact Mass: 630.08
• 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]pyrimidine
• SMILES: Fc1cc(-c2ncccn2)ccc1C#Cc1cc(F)c(C(F)(F)Oc2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
• InChI: InChI=1S/C32H12F10N2O/c33-24-15-19(30-43-10-1-11-44-30)5-4-18(24)3-2-17-12-26(35)28(27(36)13-17)32(41,42)45-21-6-7-22-20(14-21)16-25(34)23(29(22)37)8-9-31(38,39)40/h1,4-7,10-16H
• InChIKey: NWSOMVSXRPOLRZ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.44
LogP ≤ 5	8.43
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]pyrimidine?

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]pyrimidine (CID 138458298) 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]pyrimidine.

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]pyrimidine?

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]pyrimidine is Fc1cc(-c2ncccn2)ccc1C#Cc1cc(F)c(C(F)(F)Oc2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1.

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]pyrimidine?

The InChIKey is NWSOMVSXRPOLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F10N2O/c33-24-15-19(30-43-10-1-11-44-30)5-4-18(24)3-2-17-12-26(35)28(27(36)13-17)32(41,42)45-21-6-7-22-20(14-21)16-25(34)23(29(22)37)8-9-31(38,39)40/h1,4-7,10-16H.

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]pyrimidine?

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]pyrimidine has a molecular weight of 630.44 g/mol, XLogP of 8.43, 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]pyrimidine is sourced from PubChem (CID 138458298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).