4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C93H105F6IN18O7 — CID 161197098

About 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 161197098) has the molecular formula C93H105F6IN18O7 and a molecular weight of 1827.87 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[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-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 161197098
• Molecular Formula: C93H105F6IN18O7
• Molecular Weight: 1827.87 g/mol
• Exact Mass: 1826.74
• IUPAC Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COCCn1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3cn[nH]c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3(F)CCC4(CC3)OCCO4)c2c1
• InChI: InChI=1S/C25H28F3N5O.C25H30FN5O2.C22H24FN5O.C21H23FIN3O3/c1-16-22(17(2)34-31-16)18-9-21-23(29-10-18)20(19-11-30-33(12-19)14-24(3,26)27)13-32(21)15-25(28)7-5-4-6-8-25;1-17-23(18(2)33-29-17)19-11-22-24(27-12-19)21(20-13-28-31(14-20)9-10-32-3)15-30(22)16-25(26)7-5-4-6-8-25;1-14-20(15(2)29-27-14)16-8-19-21(24-9-16)18(17-10-25-26-11-17)12-28(19)13-22(23)6-4-3-5-7-22;1-13-18(14(2)29-25-13)15-9-17-19(24-10-15)16(23)11-26(17)12-20(22)3-5-21(6-4-20)27-7-8-28-21/h9-13H,4-8,14-15H2,1-3H3;11-15H,4-10,16H2,1-3H3;8-12H,3-7,13H2,1-2H3,(H,25,26);9-11H,3-8,12H2,1-2H3
• InChIKey: UUMJGTYDUHPZMG-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 267.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.87
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[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-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 161197098) is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[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-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[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-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is COCCn1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3cn[nH]c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3(F)CCC4(CC3)OCCO4)c2c1.

What is the InChIKey of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is UUMJGTYDUHPZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O.C25H30FN5O2.C22H24FN5O.C21H23FIN3O3/c1-16-22(17(2)34-31-16)18-9-21-23(29-10-18)20(19-11-30-33(12-19)14-24(3,26)27)13-32(21)15-25(28)7-5-4-6-8-25;1-17-23(18(2)33-29-17)19-11-22-24(27-12-19)21(20-13-28-31(14-20)9-10-32-3)15-30(22)16-25(26)7-5-4-6-8-25;1-14-20(15(2)29-27-14)16-8-19-21(24-9-16)18(17-10-25-26-11-17)12-28(19)13-22(23)6-4-3-5-7-22;1-13-18(14(2)29-25-13)15-9-17-19(24-10-15)16(23)11-26(17)12-20(22)3-5-21(6-4-20)27-7-8-28-21/h9-13H,4-8,14-15H2,1-3H3;11-15H,4-10,16H2,1-3H3;8-12H,3-7,13H2,1-2H3,(H,25,26);9-11H,3-8,12H2,1-2H3.

What are the key properties of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1827.87 g/mol, XLogP of 22.30, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 161197098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).