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

C26H18F3N7O — CID 146307143

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3F)nc(N)c3nc(C(O)c4c(F)cccc4F)nn23)cc(C)n1
InChIInChI=1S/C26H18F3N7O/c1-12-9-15(10-13(2)32-12)22-21(16-6-3-5-14(11-30)20(16)29)33-24(31)26-34-25(35-36(22)26)23(37)19-17(27)7-4-8-18(19)28/h3-10,23,37H,1-2H3,(H2,31,33)
InChIKeyDWTCDOBGKRPOFB-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.42
Rot. Bonds4

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

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146307143) has the molecular formula C26H18F3N7O and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
PubChem CID146307143
Molecular FormulaC26H18F3N7O
Molecular Weight501.47 g/mol
Exact Mass501.15
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3F)nc(N)c3nc(C(O)c4c(F)cccc4F)nn23)cc(C)n1
InChIInChI=1S/C26H18F3N7O/c1-12-9-15(10-13(2)32-12)22-21(16-6-3-5-14(11-30)20(16)29)33-24(31)26-34-25(35-36(22)26)23(37)19-17(27)7-4-8-18(19)28/h3-10,23,37H,1-2H3,(H2,31,33)
InChIKeyDWTCDOBGKRPOFB-UHFFFAOYSA-N
XLogP4.42
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146307143) is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is Cc1cc(-c2c(-c3cccc(C#N)c3F)nc(N)c3nc(C(O)c4c(F)cccc4F)nn23)cc(C)n1.
What is the InChIKey of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The InChIKey is DWTCDOBGKRPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7O/c1-12-9-15(10-13(2)32-12)22-21(16-6-3-5-14(11-30)20(16)29)33-24(31)26-34-25(35-36(22)26)23(37)19-17(27)7-4-8-18(19)28/h3-10,23,37H,1-2H3,(H2,31,33).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 501.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).