3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C25H15F2N9O — CID 146307003

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccc3nncn3c2)c1
InChIInChI=1S/C25H15F2N9O/c26-16-5-2-6-17(27)19(16)22(37)24-32-25-23(29)31-20(14-4-1-3-13(9-14)10-28)21(36(25)34-24)15-7-8-18-33-30-12-35(18)11-15/h1-9,11-12,22,37H,(H2,29,31)
InChIKeyLJESWHSHXLZNNZ-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.31
Rot. Bonds4

About 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307003) has the molecular formula C25H15F2N9O and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307003
Molecular FormulaC25H15F2N9O
Molecular Weight495.45 g/mol
Exact Mass495.14
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccc3nncn3c2)c1
InChIInChI=1S/C25H15F2N9O/c26-16-5-2-6-17(27)19(16)22(37)24-32-25-23(29)31-20(14-4-1-3-13(9-14)10-28)21(36(25)34-24)15-7-8-18-33-30-12-35(18)11-15/h1-9,11-12,22,37H,(H2,29,31)
InChIKeyLJESWHSHXLZNNZ-UHFFFAOYSA-N
XLogP3.31
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307003) is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccc3nncn3c2)c1.
What is the InChIKey of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is LJESWHSHXLZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N9O/c26-16-5-2-6-17(27)19(16)22(37)24-32-25-23(29)31-20(14-4-1-3-13(9-14)10-28)21(36(25)34-24)15-7-8-18-33-30-12-35(18)11-15/h1-9,11-12,22,37H,(H2,29,31).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 495.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).