2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine

C24H12F7N3O — CID 138468635

IUPAC2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine
SMILESCc1ccc(-c2cnc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)nc1
InChIInChI=1S/C24H12F7N3O/c1-13-2-5-20(32-10-13)15-11-33-22(34-12-15)24(30,31)35-16-3-4-17-14(8-16)9-19(25)18(21(17)26)6-7-23(27,28)29/h2-5,8-12H,1H3
InChIKeyYKBFBURUYBXVPM-UHFFFAOYSA-N
MW491.37 g/mol
LogP6.32
Rot. Bonds4

About 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine

2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine (PubChem CID 138468635) has the molecular formula C24H12F7N3O and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine
PubChem CID138468635
Molecular FormulaC24H12F7N3O
Molecular Weight491.37 g/mol
Exact Mass491.09
IUPAC Name2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine
SMILESCc1ccc(-c2cnc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)nc1
InChIInChI=1S/C24H12F7N3O/c1-13-2-5-20(32-10-13)15-11-33-22(34-12-15)24(30,31)35-16-3-4-17-14(8-16)9-19(25)18(21(17)26)6-7-23(27,28)29/h2-5,8-12H,1H3
InChIKeyYKBFBURUYBXVPM-UHFFFAOYSA-N
XLogP6.32
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine?
The IUPAC name of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine (CID 138468635) is 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine.
What is the SMILES notation for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine?
The canonical SMILES for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine is Cc1ccc(-c2cnc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)nc1.
What is the InChIKey of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine?
The InChIKey is YKBFBURUYBXVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F7N3O/c1-13-2-5-20(32-10-13)15-11-33-22(34-12-15)24(30,31)35-16-3-4-17-14(8-16)9-19(25)18(21(17)26)6-7-23(27,28)29/h2-5,8-12H,1H3.
What are the key properties of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine?
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine has a molecular weight of 491.37 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-5-(5-methyl-2-pyridinyl)pyrimidine is sourced from PubChem (CID 138468635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).