4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C76H68F3N15O3 — CID 134345751

About 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 134345751) has the molecular formula C76H68F3N15O3 and a molecular weight of 1296.48 g/mol. Its IUPAC name is 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 134345751
• Molecular Formula: C76H68F3N15O3
• Molecular Weight: 1296.48 g/mol
• Exact Mass: 1295.56
• IUPAC Name: 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: C=CC(c1cccc(C(C)n2cc(-c3cnn(CC(F)(F)F)c3)c3ncc(-c4c(C)noc4C)cc32)c1)n1cc(-c2cn(C(C)c3cccc(C(C)n4cc(-c5cn(C(C)c6ccccc6)c6cc(-c7c(C)noc7C)cnc56)cn4)c3)c3cc(-c4c(C)noc4C)cnc23)cn1
• InChI: InChI=1S/C76H68F3N15O3/c1-12-66(56-23-17-21-54(25-56)47(7)91-38-63(60-32-83-89(35-60)41-76(77,78)79)73-68(91)27-58(29-80-73)71-43(3)87-96-50(71)10)94-37-62(34-85-94)65-40-92(69-28-59(31-82-75(65)69)72-44(4)88-97-51(72)11)46(6)53-20-16-22-55(24-53)48(8)93-36-61(33-84-93)64-39-90(45(5)52-18-14-13-15-19-52)67-26-57(30-81-74(64)67)70-42(2)86-95-49(70)9/h12-40,45-48,66H,1,41H2,2-11H3
• InChIKey: UKXKNXMXLKPPLZ-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 185.01 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.48
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 134345751) is 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is C=CC(c1cccc(C(C)n2cc(-c3cnn(CC(F)(F)F)c3)c3ncc(-c4c(C)noc4C)cc32)c1)n1cc(-c2cn(C(C)c3cccc(C(C)n4cc(-c5cn(C(C)c6ccccc6)c6cc(-c7c(C)noc7C)cnc56)cn4)c3)c3cc(-c4c(C)noc4C)cnc23)cn1.

What is the InChIKey of 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is UKXKNXMXLKPPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68F3N15O3/c1-12-66(56-23-17-21-54(25-56)47(7)91-38-63(60-32-83-89(35-60)41-76(77,78)79)73-68(91)27-58(29-80-73)71-43(3)87-96-50(71)10)94-37-62(34-85-94)65-40-92(69-28-59(31-82-75(65)69)72-44(4)88-97-51(72)11)46(6)53-20-16-22-55(24-53)48(8)93-36-61(33-84-93)64-39-90(45(5)52-18-14-13-15-19-52)67-26-57(30-81-74(64)67)70-42(2)86-95-49(70)9/h12-40,45-48,66H,1,41H2,2-11H3.

What are the key properties of 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1296.48 g/mol, XLogP of 17.92, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 134345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).