5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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

C68H48ClF16N23O6 — CID 158636002

About 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 158636002) has the molecular formula C68H48ClF16N23O6 and a molecular weight of 1622.71 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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: 158636002
• Molecular Formula: C68H48ClF16N23O6
• Molecular Weight: 1622.71 g/mol
• Exact Mass: 1621.36
• IUPAC Name: 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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: C#Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc4c(c(=O)[nH]3)C(C)(c3ccc(Cl)c(F)c3)C(=O)N4)cn2n1
• InChI: InChI=1S/C23H16ClF6N7O2.C23H15F5N8O2.C22H17F5N8O2/c1-9-31-18-13(5-6-22(26,27)23(28,29)30)32-14(8-37(18)36-9)16-33-17-15(19(38)34-16)21(2,20(39)35-17)10-3-4-11(24)12(25)7-10;1-3-11-4-5-14(29-8-11)21(2)15-17(35-20(21)38)33-16(34-19(15)37)13-9-36-18(30-10-31-36)12(32-13)6-7-22(24,25)23(26,27)28;1-10-3-4-13(28-7-10)20(2)14-16(34-19(20)37)32-15(33-18(14)36)12-8-35-17(29-9-30-35)11(31-12)5-6-21(23,24)22(25,26)27/h3-4,7-8H,5-6H2,1-2H3,(H2,33,34,35,38,39);1,4-5,8-10H,6-7H2,2H3,(H2,33,34,35,37,38);3-4,7-9H,5-6H2,1-2H3,(H2,32,33,34,36,37)
• InChIKey: HZTVUICLYOEZMR-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 379.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.71
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 158636002) is 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 C#Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc4c(c(=O)[nH]3)C(C)(c3ccc(Cl)c(F)c3)C(=O)N4)cn2n1.

What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 HZTVUICLYOEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N7O2.C23H15F5N8O2.C22H17F5N8O2/c1-9-31-18-13(5-6-22(26,27)23(28,29)30)32-14(8-37(18)36-9)16-33-17-15(19(38)34-16)21(2,20(39)35-17)10-3-4-11(24)12(25)7-10;1-3-11-4-5-14(29-8-11)21(2)15-17(35-20(21)38)33-16(34-19(15)37)13-9-36-18(30-10-31-36)12(32-13)6-7-22(24,25)23(26,27)28;1-10-3-4-13(28-7-10)20(2)14-16(34-19(20)37)32-15(33-18(14)36)12-8-35-17(29-9-30-35)11(31-12)5-6-21(23,24)22(25,26)27/h3-4,7-8H,5-6H2,1-2H3,(H2,33,34,35,38,39);1,4-5,8-10H,6-7H2,2H3,(H2,33,34,35,37,38);3-4,7-9H,5-6H2,1-2H3,(H2,32,33,34,36,37).

What are the key properties of 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 1622.71 g/mol, XLogP of 9.97, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-fluorophenyl)-5-methyl-2-[2-methyl-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-ethynyl-2-pyridinyl)-5-methyl-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-methyl-5-(5-methyl-2-pyridinyl)-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 158636002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).