5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine

C17H12F5N5O — CID 129032722

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine
SMILESFc1cc(F)c(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1F
InChIInChI=1S/C17H12F5N5O/c18-10-5-12(20)11(19)4-9(10)17(2-1-3-17)25-16-23-6-8(7-24-16)14-26-27-15(28-14)13(21)22/h4-7,13H,1-3H2,(H,23,24,25)
InChIKeyIONASXYPOBMBBE-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.37
Rot. Bonds5

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine (PubChem CID 129032722) has the molecular formula C17H12F5N5O and a molecular weight of 397.31 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine
PubChem CID129032722
Molecular FormulaC17H12F5N5O
Molecular Weight397.31 g/mol
Exact Mass397.10
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine
SMILESFc1cc(F)c(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1F
InChIInChI=1S/C17H12F5N5O/c18-10-5-12(20)11(19)4-9(10)17(2-1-3-17)25-16-23-6-8(7-24-16)14-26-27-15(28-14)13(21)22/h4-7,13H,1-3H2,(H,23,24,25)
InChIKeyIONASXYPOBMBBE-UHFFFAOYSA-N
XLogP4.37
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine (CID 129032722) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine is Fc1cc(F)c(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1F.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine?
The InChIKey is IONASXYPOBMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N5O/c18-10-5-12(20)11(19)4-9(10)17(2-1-3-17)25-16-23-6-8(7-24-16)14-26-27-15(28-14)13(21)22/h4-7,13H,1-3H2,(H,23,24,25).
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine has a molecular weight of 397.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine is sourced from PubChem (CID 129032722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).