2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile

C13H8F3N7O — CID 134229493

IUPAC2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N7O/c1-5-7(9(18)10-12(20-5)23-24-22-10)2-8-19-4-6(3-17)11(21-8)13(14,15)16/h4H,2,18H2,1H3
InChIKeyDYIRJDAMGGIEAC-UHFFFAOYSA-N
MW335.25 g/mol
LogP1.78
Rot. Bonds2

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

2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 134229493) has the molecular formula C13H8F3N7O and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID134229493
Molecular FormulaC13H8F3N7O
Molecular Weight335.25 g/mol
Exact Mass335.07
IUPAC Name2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N7O/c1-5-7(9(18)10-12(20-5)23-24-22-10)2-8-19-4-6(3-17)11(21-8)13(14,15)16/h4H,2,18H2,1H3
InChIKeyDYIRJDAMGGIEAC-UHFFFAOYSA-N
XLogP1.78
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 134229493) is 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile is Cc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is DYIRJDAMGGIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N7O/c1-5-7(9(18)10-12(20-5)23-24-22-10)2-8-19-4-6(3-17)11(21-8)13(14,15)16/h4H,2,18H2,1H3.
What are the key properties of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 335.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 134229493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).