4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C49H46F6N8O4 — CID 130279043

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 130279043) has the molecular formula C49H46F6N8O4 and a molecular weight of 924.95 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 130279043
• Molecular Formula: C49H46F6N8O4
• Molecular Weight: 924.95 g/mol
• Exact Mass: 924.35
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC4CC(F)(F)CCC4(F)Cn4cc(-c5ccc(C(=O)O)cc5)c5ncc(-c6c(C)noc6C)cc54)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C49H46F6N8O4/c1-27-41(29(3)66-59-27)33-15-39-44(57-19-33)38(24-61(39)25-46(50)9-12-48(52,53)13-10-46)35-20-58-63(21-35)22-36-17-49(54,55)14-11-47(36,51)26-62-23-37(31-5-7-32(8-6-31)45(64)65)43-40(62)16-34(18-56-43)42-28(2)60-67-30(42)4/h5-8,15-16,18-21,23-24,36H,9-14,17,22,25-26H2,1-4H3,(H,64,65)
• InChIKey: AUYIZOBKRRTTKA-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 142.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.95
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 130279043) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC4CC(F)(F)CCC4(F)Cn4cc(-c5ccc(C(=O)O)cc5)c5ncc(-c6c(C)noc6C)cc54)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The InChIKey is AUYIZOBKRRTTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F6N8O4/c1-27-41(29(3)66-59-27)33-15-39-44(57-19-33)38(24-61(39)25-46(50)9-12-48(52,53)13-10-46)35-20-58-63(21-35)22-36-17-49(54,55)14-11-47(36,51)26-62-23-37(31-5-7-32(8-6-31)45(64)65)43-40(62)16-34(18-56-43)42-28(2)60-67-30(42)4/h5-8,15-16,18-21,23-24,36H,9-14,17,22,25-26H2,1-4H3,(H,64,65).

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 924.95 g/mol, XLogP of 11.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 130279043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).