(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

C₅₃H₄₅F₂N₉O₄ — CID 143760316

About (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 143760316) has the molecular formula C₅₃H₄₅F₂N₉O₄ and a molecular weight of 910.00 g/mol. Its IUPAC name is (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
• PubChem CID: 143760316
• Molecular Formula: C₅₃H₄₅F₂N₉O₄
• Molecular Weight: 910.00 g/mol
• Exact Mass: 909.36
• IUPAC Name: (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
• SMILES: COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3nccnc32)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H23FN4O2.C26H22FN5O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20;1-16-14-31(15-30-16)22-9-4-18(13-23(22)34-3)12-21-24-25(29-11-10-28-24)32(26(21)33)17(2)19-5-7-20(27)8-6-19/h4-16,18H,1-3H3;4-15,17H,1-3H3/b23-13+;21-12+
• InChIKey: DINUYOGTLDOXOQ-MSWOKDKPSA-N
• XLogP: 10.14
• TPSA: 133.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.00
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The IUPAC name of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (CID 143760316) is (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

What is the SMILES notation for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The canonical SMILES for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3nccnc32)ccc1-n1cnc(C)c1.

What is the InChIKey of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The InChIKey is DINUYOGTLDOXOQ-MSWOKDKPSA-N. The full InChI is InChI=1S/C27H23FN4O2.C26H22FN5O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20;1-16-14-31(15-30-16)22-9-4-18(13-23(22)34-3)12-21-24-25(29-11-10-28-24)32(26(21)33)17(2)19-5-7-20(27)8-6-19/h4-16,18H,1-3H3;4-15,17H,1-3H3/b23-13+;21-12+.

What are the key properties of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 910.00 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 143760316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143760316 — identifiers, structure, computed properties (public domain)

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