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

C16H18F4N8O — CID 71576184

IUPAC2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CC(F)(F)C(F)(F)C4)c3n2)o1
InChIInChI=1S/C16H18F4N8O/c1-8-23-24-9(29-8)5-28-25-10-11(26-28)21-13(14(2,3)4)22-12(10)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3
InChIKeyPXSVUKSXRQSLMN-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.35
Rot. Bonds3

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

2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 71576184) has the molecular formula C16H18F4N8O and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID71576184
Molecular FormulaC16H18F4N8O
Molecular Weight414.37 g/mol
Exact Mass414.15
IUPAC Name2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CC(F)(F)C(F)(F)C4)c3n2)o1
InChIInChI=1S/C16H18F4N8O/c1-8-23-24-9(29-8)5-28-25-10-11(26-28)21-13(14(2,3)4)22-12(10)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3
InChIKeyPXSVUKSXRQSLMN-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 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 71576184) is 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CC(F)(F)C(F)(F)C4)c3n2)o1.
What is the InChIKey of 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is PXSVUKSXRQSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N8O/c1-8-23-24-9(29-8)5-28-25-10-11(26-28)21-13(14(2,3)4)22-12(10)27-6-15(17,18)16(19,20)7-27/h5-7H2,1-4H3.
What are the key properties of 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-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 2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 71576184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).