4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C97H85F4IN22O5 — CID 159887770

About 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 159887770) has the molecular formula C97H85F4IN22O5 and a molecular weight of 1841.79 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 159887770
• Molecular Formula: C97H85F4IN22O5
• Molecular Weight: 1841.79 g/mol
• Exact Mass: 1840.61
• IUPAC Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: CC(=O)C(F)(F)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn([C@@H](C)c3ccccn3)c2c1
• InChI: InChI=1S/C28H24F2N4O2.C26H22N8O.C24H22F2N6O.C19H17IN4O/c1-16-26(18(3)36-33-16)21-13-25-27(32-14-21)23(15-34(25)17(2)24-7-5-6-12-31-24)20-8-10-22(11-9-20)28(29,30)19(4)35;1-15-24(17(3)35-31-15)20-12-23-25(28-13-20)21(14-34(23)16(2)22-6-4-5-11-27-22)18-7-9-19(10-8-18)26-29-32-33-30-26;1-15-22(16(2)33-30-15)17-8-21-23(28-9-17)20(13-31(21)12-19-6-4-5-7-27-19)18-10-29-32(11-18)14-24(3,25)26;1-11-18(13(3)25-23-11)14-8-17-19(22-9-14)15(20)10-24(17)12(2)16-6-4-5-7-21-16/h5-15,17H,1-4H3;4-14,16H,1-3H3,(H,29,30,32,33);4-11,13H,12,14H2,1-3H3;4-10,12H,1-3H3/t17-;16-;;12-/m00.0/s1
• InChIKey: NUIUNDZDRJTTAT-DMLWOTQESA-N
• XLogP: 22.01
• TPSA: 316.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.79
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 159887770) is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is CC(=O)C(F)(F)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn([C@@H](C)c3ccccn3)c2c1.

What is the InChIKey of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is NUIUNDZDRJTTAT-DMLWOTQESA-N. The full InChI is InChI=1S/C28H24F2N4O2.C26H22N8O.C24H22F2N6O.C19H17IN4O/c1-16-26(18(3)36-33-16)21-13-25-27(32-14-21)23(15-34(25)17(2)24-7-5-6-12-31-24)20-8-10-22(11-9-20)28(29,30)19(4)35;1-15-24(17(3)35-31-15)20-12-23-25(28-13-20)21(14-34(23)16(2)22-6-4-5-11-27-22)18-7-9-19(10-8-18)26-29-32-33-30-26;1-15-22(16(2)33-30-15)17-8-21-23(28-9-17)20(13-31(21)12-19-6-4-5-7-27-19)18-10-29-32(11-18)14-24(3,25)26;1-11-18(13(3)25-23-11)14-8-17-19(22-9-14)15(20)10-24(17)12(2)16-6-4-5-7-21-16/h5-15,17H,1-4H3;4-14,16H,1-3H3,(H,29,30,32,33);4-11,13H,12,14H2,1-3H3;4-10,12H,1-3H3/t17-;16-;;12-/m00.0/s1.

What are the key properties of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1841.79 g/mol, XLogP of 22.01, 20 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-1,1-difluoropropan-2-one;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159887770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).