4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile

C16H13F2N5O2 — CID 160675456

IUPAC4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ccc(C#N)c(OC(C)(F)F)c1
InChIInChI=1S/C16H13F2N5O2/c1-8-11(13(20)14-15(21-8)23-25-22-14)5-9-3-4-10(7-19)12(6-9)24-16(2,17)18/h3-4,6H,5,20H2,1-2H3
InChIKeyUHFCNQQNCFPXON-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.96
Rot. Bonds4

About 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile

4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile (PubChem CID 160675456) has the molecular formula C16H13F2N5O2 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile
PubChem CID160675456
Molecular FormulaC16H13F2N5O2
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ccc(C#N)c(OC(C)(F)F)c1
InChIInChI=1S/C16H13F2N5O2/c1-8-11(13(20)14-15(21-8)23-25-22-14)5-9-3-4-10(7-19)12(6-9)24-16(2,17)18/h3-4,6H,5,20H2,1-2H3
InChIKeyUHFCNQQNCFPXON-UHFFFAOYSA-N
XLogP2.96
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile?
The IUPAC name of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile (CID 160675456) is 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile.
What is the SMILES notation for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile?
The canonical SMILES for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile is Cc1nc2nonc2c(N)c1Cc1ccc(C#N)c(OC(C)(F)F)c1.
What is the InChIKey of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile?
The InChIKey is UHFCNQQNCFPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2/c1-8-11(13(20)14-15(21-8)23-25-22-14)5-9-3-4-10(7-19)12(6-9)24-16(2,17)18/h3-4,6H,5,20H2,1-2H3.
What are the key properties of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile?
4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile has a molecular weight of 345.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile is sourced from PubChem (CID 160675456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).