3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

C27H24F2N8O2 — CID 146306984

About 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146306984) has the molecular formula C27H24F2N8O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
• PubChem CID: 146306984
• Molecular Formula: C27H24F2N8O2
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.20
• IUPAC Name: 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1cccc(-c2cn3nc(C(O)c4c(F)cccc4CN4CCN5C(=O)CCC5C4)nc3c(N)n2)c1F
• InChI: InChI=1S/C27H24F2N8O2/c28-19-6-2-4-16(12-35-9-10-36-17(13-35)7-8-21(36)38)22(19)24(39)26-33-27-25(31)32-20(14-37(27)34-26)18-5-1-3-15(11-30)23(18)29/h1-6,14,17,24,39H,7-10,12-13H2,(H2,31,32)
• InChIKey: DKSBEYXKUPXWMY-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 136.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146306984) is 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The canonical SMILES for 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2cn3nc(C(O)c4c(F)cccc4CN4CCN5C(=O)CCC5C4)nc3c(N)n2)c1F.

What is the InChIKey of 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The InChIKey is DKSBEYXKUPXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O2/c28-19-6-2-4-16(12-35-9-10-36-17(13-35)7-8-21(36)38)22(19)24(39)26-33-27-25(31)32-20(14-37(27)34-26)18-5-1-3-15(11-30)23(18)29/h1-6,14,17,24,39H,7-10,12-13H2,(H2,31,32).

What are the key properties of 3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 530.54 g/mol, XLogP of 2.41, 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-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146306984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).