5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

C46H38F9N15O4 — CID 158859252

About 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 158859252) has the molecular formula C46H38F9N15O4 and a molecular weight of 1035.89 g/mol. Its IUPAC name is 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
• PubChem CID: 158859252
• Molecular Formula: C46H38F9N15O4
• Molecular Weight: 1035.89 g/mol
• Exact Mass: 1035.31
• IUPAC Name: 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
• SMILES: CC(F)c1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C23H18F5N7O2.C23H20F4N8O2/c1-11-3-5-12(6-4-11)21(2)15-17(34-20(21)37)32-16(33-19(15)36)14-9-35-18(29-10-30-35)13(31-14)7-8-22(24,25)23(26,27)28;1-11(24)12-5-6-15(28-8-12)22(2)16-18(34-21(22)37)32-17(33-20(16)36)14-9-35-19(29-10-30-35)13(31-14)4-3-7-23(25,26)27/h3-6,9-10H,7-8H2,1-2H3,(H2,32,33,34,36,37);5-6,8-11H,3-4,7H2,1-2H3,(H2,32,33,34,36,37)/t21-;/m0./s1
• InChIKey: JALIVYFHRPBVGF-BOXHHOBZSA-N
• XLogP: 7.01
• TPSA: 248.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.89
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The IUPAC name of 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 158859252) is 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

What is the SMILES notation for 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The canonical SMILES for 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is CC(F)c1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)cc1.

What is the InChIKey of 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The InChIKey is JALIVYFHRPBVGF-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H18F5N7O2.C23H20F4N8O2/c1-11-3-5-12(6-4-11)21(2)15-17(34-20(21)37)32-16(33-19(15)36)14-9-35-18(29-10-30-35)13(31-14)7-8-22(24,25)23(26,27)28;1-11(24)12-5-6-15(28-8-12)22(2)16-18(34-21(22)37)32-17(33-20(16)36)14-9-35-19(29-10-30-35)13(31-14)4-3-7-23(25,26)27/h3-6,9-10H,7-8H2,1-2H3,(H2,32,33,34,36,37);5-6,8-11H,3-4,7H2,1-2H3,(H2,32,33,34,36,37)/t21-;/m0./s1.

What are the key properties of 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 1035.89 g/mol, XLogP of 7.01, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 158859252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).