4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C111H100F2IN29O7 — CID 159747296

About 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 159747296) has the molecular formula C111H100F2IN29O7 and a molecular weight of 2117.12 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 159747296
• Molecular Formula: C111H100F2IN29O7
• Molecular Weight: 2117.12 g/mol
• Exact Mass: 2115.74
• IUPAC Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(Cc3cccnn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3cccnn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(Cc3cccnn3)c2c1
• InChI: InChI=1S/C25H21N5O3.C23H21F2N7O.2C23H22N6O.C17H14IN5O/c1-15-23(16(2)33-29-15)19-11-22-24(26-12-19)21(14-30(22)13-20-5-4-10-27-28-20)17-6-8-18(9-7-17)25(31)32-3;1-14-21(15(2)33-30-14)16-7-20-22(26-8-16)19(12-31(20)11-18-5-4-6-27-29-18)17-9-28-32(10-17)13-23(3,24)25;2*1-14-22(16(3)30-27-14)17-9-21-23(25-10-17)19(18-11-26-28(4)12-18)13-29(21)15(2)20-7-5-6-8-24-20;1-10-16(11(2)24-22-10)12-6-15-17(19-7-12)14(18)9-23(15)8-13-4-3-5-20-21-13/h4-12,14H,13H2,1-3H3;4-10,12H,11,13H2,1-3H3;2*5-13,15H,1-4H3;3-7,9H,8H2,1-2H3/t;;2*15-;/m..10./s1
• InChIKey: NDEWTAXAPIXBQO-LQVFFGIHSA-N
• XLogP: 22.44
• TPSA: 402.13 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.12
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 159747296) is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3cccnn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3cccnn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(Cc3cccnn3)c2c1.

What is the InChIKey of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is NDEWTAXAPIXBQO-LQVFFGIHSA-N. The full InChI is InChI=1S/C25H21N5O3.C23H21F2N7O.2C23H22N6O.C17H14IN5O/c1-15-23(16(2)33-29-15)19-11-22-24(26-12-19)21(14-30(22)13-20-5-4-10-27-28-20)17-6-8-18(9-7-17)25(31)32-3;1-14-21(15(2)33-30-14)16-7-20-22(26-8-16)19(12-31(20)11-18-5-4-6-27-29-18)17-9-28-32(10-17)13-23(3,24)25;2*1-14-22(16(3)30-27-14)17-9-21-23(25-10-17)19(18-11-26-28(4)12-18)13-29(21)15(2)20-7-5-6-8-24-20;1-10-16(11(2)24-22-10)12-6-15-17(19-7-12)14(18)9-23(15)8-13-4-3-5-20-21-13/h4-12,14H,13H2,1-3H3;4-10,12H,11,13H2,1-3H3;2*5-13,15H,1-4H3;3-7,9H,8H2,1-2H3/t;;2*15-;/m..10./s1.

What are the key properties of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 2117.12 g/mol, XLogP of 22.44, 22 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 159747296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).