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

C24H18F2N8O — CID 146307040

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCCn1nccc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C24H18F2N8O/c1-2-33-17(9-10-29-33)20-19(14-6-3-5-13(11-14)12-27)30-22(28)24-31-23(32-34(20)24)21(35)18-15(25)7-4-8-16(18)26/h3-11,21,35H,2H2,1H3,(H2,28,30)
InChIKeyCFVWBRAURJJFJF-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.49
Rot. Bonds5

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

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307040) has the molecular formula C24H18F2N8O and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307040
Molecular FormulaC24H18F2N8O
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCCn1nccc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C24H18F2N8O/c1-2-33-17(9-10-29-33)20-19(14-6-3-5-13(11-14)12-27)30-22(28)24-31-23(32-34(20)24)21(35)18-15(25)7-4-8-16(18)26/h3-11,21,35H,2H2,1H3,(H2,28,30)
InChIKeyCFVWBRAURJJFJF-UHFFFAOYSA-N
XLogP3.49
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307040) is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is CCn1nccc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12.
What is the InChIKey of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is CFVWBRAURJJFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N8O/c1-2-33-17(9-10-29-33)20-19(14-6-3-5-13(11-14)12-27)30-22(28)24-31-23(32-34(20)24)21(35)18-15(25)7-4-8-16(18)26/h3-11,21,35H,2H2,1H3,(H2,28,30).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 472.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).