4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen

C57H58F12N14O2 — CID 144972737

About 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen

4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen (PubChem CID 144972737) has the molecular formula C57H58F12N14O2 and a molecular weight of 1199.16 g/mol. Its IUPAC name is 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen
• PubChem CID: 144972737
• Molecular Formula: C57H58F12N14O2
• Molecular Weight: 1199.16 g/mol
• Exact Mass: 1198.47
• IUPAC Name: 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen
• SMILES: CC.CC1(C)CN(c2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc3c2C(C)(c2ccc(F)cc2)C(=O)N3)C1.CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N3CCCC3)c21.[H][H].[H][H]
• InChI: InChI=1S/C28H25F6N7O.C27H23F6N7O.C2H6.2H2/c1-25(2)13-41(14-25)23-19-21(39-24(42)26(19,3)15-4-6-16(29)7-5-15)37-20(38-23)18-12-40-11-10-35-22(40)17(36-18)8-9-27(30,31)28(32,33)34;1-25(15-4-6-16(28)7-5-15)19-21(38-24(25)41)36-20(37-23(19)39-11-2-3-12-39)18-14-40-13-10-34-22(40)17(35-18)8-9-26(29,30)27(31,32)33;1-2;;/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,37,38,39,42);4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,36,37,38,41);1-2H3;2*1H
• InChIKey: BGBAEVCEBLJZOH-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 176.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.16
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen?

The IUPAC name of 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen (CID 144972737) is 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen.

What is the SMILES notation for 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen?

The canonical SMILES for 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen is CC.CC1(C)CN(c2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc3c2C(C)(c2ccc(F)cc2)C(=O)N3)C1.CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N3CCCC3)c21.[H][H].[H][H].

What is the InChIKey of 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen?

The InChIKey is BGBAEVCEBLJZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N7O.C27H23F6N7O.C2H6.2H2/c1-25(2)13-41(14-25)23-19-21(39-24(42)26(19,3)15-4-6-16(29)7-5-15)37-20(38-23)18-12-40-11-10-35-22(40)17(36-18)8-9-27(30,31)28(32,33)34;1-25(15-4-6-16(28)7-5-15)19-21(38-24(25)41)36-20(37-23(19)39-11-2-3-12-39)18-14-40-13-10-34-22(40)17(35-18)8-9-26(29,30)27(31,32)33;1-2;;/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,37,38,39,42);4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,36,37,38,41);1-2H3;2*1H.

What are the key properties of 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen?

4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen has a molecular weight of 1199.16 g/mol, XLogP of 12.39, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylazetidin-1-yl)-5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane;5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one;molecular hydrogen is sourced from PubChem (CID 144972737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).