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

C26H19F2N7O — CID 146320943

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nc(N)c3nc(C(O)c4c(F)cccc4F)nn23)cc(C)n1
InChIInChI=1S/C26H19F2N7O/c1-13-9-17(10-14(2)31-13)22-21(16-6-3-5-15(11-16)12-29)32-24(30)26-33-25(34-35(22)26)23(36)20-18(27)7-4-8-19(20)28/h3-11,23,36H,1-2H3,(H2,30,32)
InChIKeyPLZPCHXKFQBBGL-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.28
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]benzonitrile

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146320943) has the molecular formula C26H19F2N7O and a molecular weight of 483.48 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]benzonitrile.

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]benzonitrile
PubChem CID146320943
Molecular FormulaC26H19F2N7O
Molecular Weight483.48 g/mol
Exact Mass483.16
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]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nc(N)c3nc(C(O)c4c(F)cccc4F)nn23)cc(C)n1
InChIInChI=1S/C26H19F2N7O/c1-13-9-17(10-14(2)31-13)22-21(16-6-3-5-15(11-16)12-29)32-24(30)26-33-25(34-35(22)26)23(36)20-18(27)7-4-8-19(20)28/h3-11,23,36H,1-2H3,(H2,30,32)
InChIKeyPLZPCHXKFQBBGL-UHFFFAOYSA-N
XLogP4.28
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11168089, Ex. No. 14
CID 151510494
US11168089, Ex. No. 15
CID 152152200
2-[4-Fluoro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]propan-2-ol
CID 89968385
1-[3-(7,12-Dimethyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenyl]cyclobutan-1-ol
CID 89968502
1-[8-Amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]ethanol
CID 121426220
[8-Amino-6-(2-methylmorpholin-4-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methanol
CID 121426222
US11673894, Ex. No. 50
CID 139508714
US11673894, Ex. No. 45
CID 139508747
US11673894, Ex. No. 76
CID 139508874
US10308652, Example 39
CID 146047809
US10308652, Example 44
CID 146047813
US11161850, Example 49
CID 146307001

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]benzonitrile?
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]benzonitrile (CID 146320943) 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]benzonitrile.
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]benzonitrile?
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]benzonitrile is Cc1cc(-c2c(-c3cccc(C#N)c3)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]benzonitrile?
The InChIKey is PLZPCHXKFQBBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N7O/c1-13-9-17(10-14(2)31-13)22-21(16-6-3-5-15(11-16)12-29)32-24(30)26-33-25(34-35(22)26)23(36)20-18(27)7-4-8-19(20)28/h3-11,23,36H,1-2H3,(H2,30,32).
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]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 483.48 g/mol, XLogP of 4.28, 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]benzonitrile is sourced from PubChem (CID 146320943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).