5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole

C16H18F4N8O — CID 86683348

IUPAC5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2nnc3c(N4CC(F)(F)C(F)(F)C4)nc(C(C)(C)C)nc32)n1
InChIInChI=1S/C16H18F4N8O/c1-8-21-9(29-25-8)5-28-12-10(24-26-28)11(22-13(23-12)14(2,3)4)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3
InChIKeyMWTYICDDAUBQQP-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.35
Rot. Bonds3

About 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 86683348) has the molecular formula C16H18F4N8O and a molecular weight of 414.37 g/mol. Its IUPAC name is 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID86683348
Molecular FormulaC16H18F4N8O
Molecular Weight414.37 g/mol
Exact Mass414.15
IUPAC Name5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2nnc3c(N4CC(F)(F)C(F)(F)C4)nc(C(C)(C)C)nc32)n1
InChIInChI=1S/C16H18F4N8O/c1-8-21-9(29-25-8)5-28-12-10(24-26-28)11(22-13(23-12)14(2,3)4)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3
InChIKeyMWTYICDDAUBQQP-UHFFFAOYSA-N
XLogP2.35
TPSA98.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 86683348) is 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(Cn2nnc3c(N4CC(F)(F)C(F)(F)C4)nc(C(C)(C)C)nc32)n1.
What is the InChIKey of 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is MWTYICDDAUBQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N8O/c1-8-21-9(29-25-8)5-28-12-10(24-26-28)11(22-13(23-12)14(2,3)4)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3.
What are the key properties of 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 414.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 86683348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).