4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C119H126F4IN17O10 — CID 160856441

About 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 160856441) has the molecular formula C119H126F4IN17O10 and a molecular weight of 2159.33 g/mol. Its IUPAC name is 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 160856441
• Molecular Formula: C119H126F4IN17O10
• Molecular Weight: 2159.33 g/mol
• Exact Mass: 2157.90
• IUPAC Name: 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(CC3CCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3CCCC3)c2c1.[2H]C([2H])(O)c1ccc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C27H30FN3O2.C26H27N3O3.C25H25N3O3.C23H24F3N5O.C18H20IN3O/c1-17-25(18(2)33-30-17)22-12-24-26(29-13-22)23(21-6-4-20(16-32)5-7-21)15-31(24)14-19-8-10-27(3,28)11-9-19;1-16-24(17(2)32-28-16)21-12-23-25(27-13-21)22(15-29(23)14-18-6-4-5-7-18)19-8-10-20(11-9-19)26(30)31-3;1-15-23(16(2)31-27-15)20-11-22-24(26-12-20)21(14-28(22)13-17-5-3-4-6-17)18-7-9-19(10-8-18)25(29)30;1-14-21(15(2)32-29-14)17-7-20-22(27-8-17)19(12-30(20)10-16-5-3-4-6-16)18-9-28-31(11-18)13-23(24,25)26;1-11-17(12(2)23-21-11)14-7-16-18(20-8-14)15(19)10-22(16)9-13-5-3-4-6-13/h4-7,12-13,15,19,32H,8-11,14,16H2,1-3H3;8-13,15,18H,4-7,14H2,1-3H3;7-12,14,17H,3-6,13H2,1-2H3,(H,29,30);7-9,11-12,16H,3-6,10,13H2,1-2H3;7-8,10,13H,3-6,9H2,1-2H3/i16D2
• InChIKey: SJXPAKFMAAMFFQ-GGSDPPCLSA-N
• XLogP: 29.23
• TPSA: 320.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.33
LogP ≤ 5	29.23
H-Bond Donors ≤ 5	2
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-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 160856441) is 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(CC3CCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3CCCC3)c2c1.[2H]C([2H])(O)c1ccc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.

What is the InChIKey of 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is SJXPAKFMAAMFFQ-GGSDPPCLSA-N. The full InChI is InChI=1S/C27H30FN3O2.C26H27N3O3.C25H25N3O3.C23H24F3N5O.C18H20IN3O/c1-17-25(18(2)33-30-17)22-12-24-26(29-13-22)23(21-6-4-20(16-32)5-7-21)15-31(24)14-19-8-10-27(3,28)11-9-19;1-16-24(17(2)32-28-16)21-12-23-25(27-13-21)22(15-29(23)14-18-6-4-5-7-18)19-8-10-20(11-9-19)26(30)31-3;1-15-23(16(2)31-27-15)20-11-22-24(26-12-20)21(14-28(22)13-17-5-3-4-6-17)18-7-9-19(10-8-18)25(29)30;1-14-21(15(2)32-29-14)17-7-20-22(27-8-17)19(12-30(20)10-16-5-3-4-6-16)18-9-28-31(11-18)13-23(24,25)26;1-11-17(12(2)23-21-11)14-7-16-18(20-8-14)15(19)10-22(16)9-13-5-3-4-6-13/h4-7,12-13,15,19,32H,8-11,14,16H2,1-3H3;8-13,15,18H,4-7,14H2,1-3H3;7-12,14,17H,3-6,13H2,1-2H3,(H,29,30);7-9,11-12,16H,3-6,10,13H2,1-2H3;7-8,10,13H,3-6,9H2,1-2H3/i16D2;;;;.

What are the key properties of 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 2159.33 g/mol, XLogP of 29.23, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(cyclopentylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(cyclopentylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;dideuterio-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 160856441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).