4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C126H131F7N20O10S2 — CID 159922812

About 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 159922812) has the molecular formula C126H131F7N20O10S2 and a molecular weight of 2282.68 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 159922812
• Molecular Formula: C126H131F7N20O10S2
• Molecular Weight: 2282.68 g/mol
• Exact Mass: 2280.97
• IUPAC Name: 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: CC(=O)c1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cs1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3F)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cccc(S(C)(=O)=O)c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C26H24F3N3O3.C26H28FN5O.C26H28FN3O3S.C25H26FN3O2S.C23H25FN6O/c1-14-21(15(2)35-31-14)16-10-20-24(30-11-16)19(12-32(20)13-26(29)8-4-3-5-9-26)17-6-7-18(25(33)34)23(28)22(17)27;1-16-23(17(2)33-31-16)19-10-22-24(28-11-19)21(20-12-29-25(30-13-20)18-6-7-18)14-32(22)15-26(27)8-4-3-5-9-26;1-17-24(18(2)33-29-17)20-13-23-25(28-14-20)22(19-8-7-9-21(12-19)34(3,31)32)15-30(23)16-26(27)10-5-4-6-11-26;1-15-23(17(3)31-28-15)18-9-21-24(27-11-18)20(19-10-22(16(2)30)32-13-19)12-29(21)14-25(26)7-5-4-6-8-25;1-14-20(15(2)31-29-14)16-8-19-21(26-9-16)18(17-10-27-22(25)28-11-17)12-30(19)13-23(24)6-4-3-5-7-23/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,33,34);10-14,18H,3-9,15H2,1-2H3;7-9,12-15H,4-6,10-11,16H2,1-3H3;9-13H,4-8,14H2,1-3H3;8-12H,3-7,13H2,1-2H3,(H2,25,27,28)
• InChIKey: NYPYZLAVWKKIDG-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 385.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.68
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 159922812) is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is CC(=O)c1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cs1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3F)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cccc(S(C)(=O)=O)c3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn(CC3(F)CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is NYPYZLAVWKKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3.C26H28FN5O.C26H28FN3O3S.C25H26FN3O2S.C23H25FN6O/c1-14-21(15(2)35-31-14)16-10-20-24(30-11-16)19(12-32(20)13-26(29)8-4-3-5-9-26)17-6-7-18(25(33)34)23(28)22(17)27;1-16-23(17(2)33-31-16)19-10-22-24(28-11-19)21(20-12-29-25(30-13-20)18-6-7-18)14-32(22)15-26(27)8-4-3-5-9-26;1-17-24(18(2)33-29-17)20-13-23-25(28-14-20)22(19-8-7-9-21(12-19)34(3,31)32)15-30(23)16-26(27)10-5-4-6-11-26;1-15-23(17(3)31-28-15)18-9-21-24(27-11-18)20(19-10-22(16(2)30)32-13-19)12-29(21)14-25(26)7-5-4-6-8-25;1-14-20(15(2)31-29-14)16-8-19-21(26-9-16)18(17-10-27-22(25)28-11-17)12-30(19)13-23(24)6-4-3-5-7-23/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,33,34);10-14,18H,3-9,15H2,1-2H3;7-9,12-15H,4-6,10-11,16H2,1-3H3;9-13H,4-8,14H2,1-3H3;8-12H,3-7,13H2,1-2H3,(H2,25,27,28).

What are the key properties of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 2282.68 g/mol, XLogP of 30.92, 24 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1-fluorocyclohexyl)methyl]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-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-difluorobenzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophen-2-yl]ethanone;4-[1-[(1-fluorocyclohexyl)methyl]-3-(3-methylsulfonylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).