2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile

C21H13F7N8O — CID 142611034

About 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile

2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 142611034) has the molecular formula C21H13F7N8O and a molecular weight of 526.38 g/mol. Its IUPAC name is 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 142611034
• Molecular Formula: C21H13F7N8O
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.11
• IUPAC Name: 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(-c2cn3ncnc3c(Cc3ccccc3F)n2)nc1NCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H13F7N8O/c22-13-4-2-1-3-11(13)5-14-18-32-10-33-36(18)8-15(34-14)17-30-7-12(6-29)16(35-17)31-9-19(37,20(23,24)25)21(26,27)28/h1-4,7-8,10,37H,5,9H2,(H,30,31,35)
• InChIKey: YHFXJUUFXYNQQW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 124.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile (CID 142611034) is 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(-c2cn3ncnc3c(Cc3ccccc3F)n2)nc1NCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is YHFXJUUFXYNQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N8O/c22-13-4-2-1-3-11(13)5-14-18-32-10-33-36(18)8-15(34-14)17-30-7-12(6-29)16(35-17)31-9-19(37,20(23,24)25)21(26,27)28/h1-4,7-8,10,37H,5,9H2,(H,30,31,35).

What are the key properties of 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile?

2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 526.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142611034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).