4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C93H80F6N24O6 — CID 160653452

About 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 160653452) has the molecular formula C93H80F6N24O6 and a molecular weight of 1743.81 g/mol. Its IUPAC name is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 160653452
• Molecular Formula: C93H80F6N24O6
• Molecular Weight: 1743.81 g/mol
• Exact Mass: 1742.66
• IUPAC Name: 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(Cc3ncccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ncccn3)c2c1
• InChI: InChI=1S/C26H22N4O3.C23H21F2N7O.C23H20F2N6O.C21H17F2N7O/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22;1-14-21(15(2)33-30-14)16-7-19-22(28-8-16)18(11-31(19)12-20-26-5-4-6-27-20)17-9-29-32(10-17)13-23(3,24)25;1-13-21(15(3)32-29-13)16-8-20-22(27-9-16)18(17-10-28-31(11-17)23(24)25)12-30(20)14(2)19-6-4-5-7-26-19;1-12-19(13(2)31-28-12)14-6-17-20(26-7-14)16(15-8-27-30(9-15)21(22)23)10-29(17)11-18-24-4-3-5-25-18/h4-14,16H,1-3H3,(H,31,32);4-11H,12-13H2,1-3H3;4-12,14,23H,1-3H3;3-10,21H,11H2,1-2H3
• InChIKey: RKSMDCCDHPDNRX-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 343.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.81
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 160653452) is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(Cc3ncccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ncccn3)c2c1.

What is the InChIKey of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The InChIKey is RKSMDCCDHPDNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.C23H21F2N7O.C23H20F2N6O.C21H17F2N7O/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22;1-14-21(15(2)33-30-14)16-7-19-22(28-8-16)18(11-31(19)12-20-26-5-4-6-27-20)17-9-29-32(10-17)13-23(3,24)25;1-13-21(15(3)32-29-13)16-8-20-22(27-9-16)18(17-10-28-31(11-17)23(24)25)12-30(20)14(2)19-6-4-5-7-26-19;1-12-19(13(2)31-28-12)14-6-17-20(26-7-14)16(15-8-27-30(9-15)21(22)23)10-29(17)11-18-24-4-3-5-25-18/h4-14,16H,1-3H3,(H,31,32);4-11H,12-13H2,1-3H3;4-12,14,23H,1-3H3;3-10,21H,11H2,1-2H3.

What are the key properties of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 1743.81 g/mol, XLogP of 20.32, 21 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 160653452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).