6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

C15H13BrF2N6O — CID 134229498

IUPAC6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ccc(Br)c(N2CC(F)(F)C2)n1
InChIInChI=1S/C15H13BrF2N6O/c1-7-9(11(19)12-13(20-7)23-25-22-12)4-8-2-3-10(16)14(21-8)24-5-15(17,18)6-24/h2-3H,4-6,19H2,1H3
InChIKeyXPZFFUUEGMZSJQ-UHFFFAOYSA-N
MW411.21 g/mol
LogP2.71
Rot. Bonds3

About 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 134229498) has the molecular formula C15H13BrF2N6O and a molecular weight of 411.21 g/mol. Its IUPAC name is 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID134229498
Molecular FormulaC15H13BrF2N6O
Molecular Weight411.21 g/mol
Exact Mass410.03
IUPAC Name6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ccc(Br)c(N2CC(F)(F)C2)n1
InChIInChI=1S/C15H13BrF2N6O/c1-7-9(11(19)12-13(20-7)23-25-22-12)4-8-2-3-10(16)14(21-8)24-5-15(17,18)6-24/h2-3H,4-6,19H2,1H3
InChIKeyXPZFFUUEGMZSJQ-UHFFFAOYSA-N
XLogP2.71
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 134229498) is 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is Cc1nc2nonc2c(N)c1Cc1ccc(Br)c(N2CC(F)(F)C2)n1.
What is the InChIKey of 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is XPZFFUUEGMZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N6O/c1-7-9(11(19)12-13(20-7)23-25-22-12)4-8-2-3-10(16)14(21-8)24-5-15(17,18)6-24/h2-3H,4-6,19H2,1H3.
What are the key properties of 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 411.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 134229498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).