5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one

C109H113F4N13O12 — CID 157128200

About 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one (PubChem CID 157128200) has the molecular formula C109H113F4N13O12 and a molecular weight of 1873.17 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one.

Molecular Properties

• Compound Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one
• PubChem CID: 157128200
• Molecular Formula: C109H113F4N13O12
• Molecular Weight: 1873.17 g/mol
• Exact Mass: 1871.86
• IUPAC Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one
• SMILES: CC(=O)COc1ccc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.COc1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)CNC4=O)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C28H30FN3O3.C27H27FN4O2.C27H28FN3O4.C27H28FN3O3/c1-18(33)16-34-23-9-7-21(8-10-23)24-15-32(17-28(29)11-5-4-6-12-28)25-13-22(14-30-27(24)25)26-19(2)31-35-20(26)3;1-16-24(17(2)34-31-16)20-11-23-25(29-13-20)22(14-32(23)15-27(28)8-4-3-5-9-27)18-6-7-21-19(10-18)12-30-26(21)33;1-16-24(17(2)35-30-16)19-11-22-25(29-13-19)21(14-31(22)15-27(28)9-5-4-6-10-27)18-7-8-20(26(32)33)23(12-18)34-3;1-16-11-19(7-8-21(16)26(32)33)22-14-31(15-27(28)9-5-4-6-10-27)23-12-20(13-29-25(22)23)24-17(2)30-34-18(24)3/h7-10,13-15H,4-6,11-12,16-17H2,1-3H3;6-7,10-11,13-14H,3-5,8-9,12,15H2,1-2H3,(H,30,33);7-8,11-14H,4-6,9-10,15H2,1-3H3,(H,32,33);7-8,11-14H,4-6,9-10,15H2,1-3H3,(H,32,33)
• InChIKey: AITCVDAFYMYVTM-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 314.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.17
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one?

The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one (CID 157128200) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one.

What is the SMILES notation for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one?

The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one is CC(=O)COc1ccc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.COc1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1cc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)CNC4=O)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one?

The InChIKey is AITCVDAFYMYVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3.C27H27FN4O2.C27H28FN3O4.C27H28FN3O3/c1-18(33)16-34-23-9-7-21(8-10-23)24-15-32(17-28(29)11-5-4-6-12-28)25-13-22(14-30-27(24)25)26-19(2)31-35-20(26)3;1-16-24(17(2)34-31-16)20-11-23-25(29-13-20)22(14-32(23)15-27(28)8-4-3-5-9-27)18-6-7-21-19(10-18)12-30-26(21)33;1-16-24(17(2)35-30-16)19-11-22-25(29-13-19)21(14-31(22)15-27(28)9-5-4-6-10-27)18-7-8-20(26(32)33)23(12-18)34-3;1-16-11-19(7-8-21(16)26(32)33)22-14-31(15-27(28)9-5-4-6-10-27)23-12-20(13-29-25(22)23)24-17(2)30-34-18(24)3/h7-10,13-15H,4-6,11-12,16-17H2,1-3H3;6-7,10-11,13-14H,3-5,8-9,12,15H2,1-2H3,(H,30,33);7-8,11-14H,4-6,9-10,15H2,1-3H3,(H,32,33);7-8,11-14H,4-6,9-10,15H2,1-3H3,(H,32,33).

What are the key properties of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one?

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one has a molecular weight of 1873.17 g/mol, XLogP of 25.51, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenoxy]propan-2-one is sourced from PubChem (CID 157128200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).