5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

C18H17F3N6O — CID 130302190

IUPAC5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1F
InChIInChI=1S/C18H17F3N6O/c1-18(20,21)15-7-13(3-4-16(15)19)27-10-12(24-25-27)11-28-17-22-8-14(9-23-17)26-5-2-6-26/h3-4,7-10H,2,5-6,11H2,1H3
InChIKeyZHPFOPTYQMCQCZ-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.10
Rot. Bonds6

About 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130302190) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130302190
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1F
InChIInChI=1S/C18H17F3N6O/c1-18(20,21)15-7-13(3-4-16(15)19)27-10-12(24-25-27)11-28-17-22-8-14(9-23-17)26-5-2-6-26/h3-4,7-10H,2,5-6,11H2,1H3
InChIKeyZHPFOPTYQMCQCZ-UHFFFAOYSA-N
XLogP3.10
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (CID 130302190) is 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is CC(F)(F)c1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1F.
What is the InChIKey of 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is ZHPFOPTYQMCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-18(20,21)15-7-13(3-4-16(15)19)27-10-12(24-25-27)11-28-17-22-8-14(9-23-17)26-5-2-6-26/h3-4,7-10H,2,5-6,11H2,1H3.
What are the key properties of 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 390.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130302190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).