2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C24H15F3N8O2 — CID 175980755

IUPAC2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2nc(C(O)c3c(F)cccc3OC(F)F)nn2c1-c1ccncn1
InChIInChI=1S/C24H15F3N8O2/c25-14-6-3-7-16(37-24(26)27)17(14)20(36)22-33-23-21(29)32-18(13-5-2-1-4-12(13)10-28)19(35(23)34-22)15-8-9-30-11-31-15/h1-9,11,20,24,36H,(H2,29,32)
InChIKeyPIHHAVJAKXJFDT-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.52
Rot. Bonds6

About 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 175980755) has the molecular formula C24H15F3N8O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID175980755
Molecular FormulaC24H15F3N8O2
Molecular Weight504.43 g/mol
Exact Mass504.13
IUPAC Name2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2nc(C(O)c3c(F)cccc3OC(F)F)nn2c1-c1ccncn1
InChIInChI=1S/C24H15F3N8O2/c25-14-6-3-7-16(37-24(26)27)17(14)20(36)22-33-23-21(29)32-18(13-5-2-1-4-12(13)10-28)19(35(23)34-22)15-8-9-30-11-31-15/h1-9,11,20,24,36H,(H2,29,32)
InChIKeyPIHHAVJAKXJFDT-UHFFFAOYSA-N
XLogP3.52
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 175980755) is 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1ccccc1-c1nc(N)c2nc(C(O)c3c(F)cccc3OC(F)F)nn2c1-c1ccncn1.
What is the InChIKey of 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is PIHHAVJAKXJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N8O2/c25-14-6-3-7-16(37-24(26)27)17(14)20(36)22-33-23-21(29)32-18(13-5-2-1-4-12(13)10-28)19(35(23)34-22)15-8-9-30-11-31-15/h1-9,11,20,24,36H,(H2,29,32).
What are the key properties of 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 504.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 175980755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).