4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone

C₁₃₅H₁₄₃F₃N₁₅O₁₅P — CID 158566597

About 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone

4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone (PubChem CID 158566597) has the molecular formula C₁₃₅H₁₄₃F₃N₁₅O₁₅P and a molecular weight of 2303.69 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone
• PubChem CID: 158566597
• Molecular Formula: C₁₃₅H₁₄₃F₃N₁₅O₁₅P
• Molecular Weight: 2303.69 g/mol
• Exact Mass: 2302.06
• IUPAC Name: 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccccc1-c1cn(CC2(F)CCCCC2)c2cc(-c3c(C)noc3C)cnc12.CC(=O)c1ccccc1-c1cn(CC2CCC(F)(F)CC2)c2cc(-c3c(C)noc3C)cnc12.COc1cc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1noc(C)c1-c1cnc2c(-c3ccc(C4(C(=O)O)CC4)cc3)cn(CC3CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(P(=O)(O)O)cc3)cn(CC3CCCCC3)c2c1
• InChI: InChI=1S/C29H31N3O3.C27H27F2N3O2.C27H28FN3O2.C27H29N3O4.C25H28N3O4P/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-6-4-3-5-7-20)21-8-10-23(11-9-21)29(12-13-29)28(33)34;1-16-25(18(3)34-31-16)20-12-24-26(30-13-20)23(22-7-5-4-6-21(22)17(2)33)15-32(24)14-19-8-10-27(28,29)11-9-19;1-17-25(19(3)33-30-17)20-13-24-26(29-14-20)23(22-10-6-5-9-21(22)18(2)32)15-31(24)16-27(28)11-7-4-8-12-27;1-16-25(17(2)34-29-16)20-11-23-26(28-13-20)22(15-30(23)14-18-7-5-4-6-8-18)19-9-10-21(27(31)32)24(12-19)33-3;1-16-24(17(2)32-27-16)20-12-23-25(26-13-20)22(15-28(23)14-18-6-4-3-5-7-18)19-8-10-21(11-9-19)33(29,30)31/h8-11,14-15,17,20H,3-7,12-13,16H2,1-2H3,(H,33,34);4-7,12-13,15,19H,8-11,14H2,1-3H3;5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3;9-13,15,18H,4-8,14H2,1-3H3,(H,31,32);8-13,15,18H,3-7,14H2,1-2H3,(H2,29,30,31)
• InChIKey: HROCHIUMFSJZOH-UHFFFAOYSA-N
• XLogP: 32.15
• TPSA: 394.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2303.69
LogP ≤ 5	32.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone?

The IUPAC name of 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone (CID 158566597) is 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone.

What is the SMILES notation for 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone?

The canonical SMILES for 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1cn(CC2(F)CCCCC2)c2cc(-c3c(C)noc3C)cnc12.CC(=O)c1ccccc1-c1cn(CC2CCC(F)(F)CC2)c2cc(-c3c(C)noc3C)cnc12.COc1cc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.Cc1noc(C)c1-c1cnc2c(-c3ccc(C4(C(=O)O)CC4)cc3)cn(CC3CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(P(=O)(O)O)cc3)cn(CC3CCCCC3)c2c1.

What is the InChIKey of 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone?

The InChIKey is HROCHIUMFSJZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.C27H27F2N3O2.C27H28FN3O2.C27H29N3O4.C25H28N3O4P/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-6-4-3-5-7-20)21-8-10-23(11-9-21)29(12-13-29)28(33)34;1-16-25(18(3)34-31-16)20-12-24-26(30-13-20)23(22-7-5-4-6-21(22)17(2)33)15-32(24)14-19-8-10-27(28,29)11-9-19;1-17-25(19(3)33-30-17)20-13-24-26(29-14-20)23(22-10-6-5-9-21(22)18(2)32)15-31(24)16-27(28)11-7-4-8-12-27;1-16-25(17(2)34-29-16)20-11-23-26(28-13-20)22(15-30(23)14-18-7-5-4-6-8-18)19-9-10-21(27(31)32)24(12-19)33-3;1-16-24(17(2)32-27-16)20-12-23-25(26-13-20)22(15-28(23)14-18-6-4-3-5-7-18)19-8-10-21(11-9-19)33(29,30)31/h8-11,14-15,17,20H,3-7,12-13,16H2,1-2H3,(H,33,34);4-7,12-13,15,19H,8-11,14H2,1-3H3;5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3;9-13,15,18H,4-8,14H2,1-3H3,(H,31,32);8-13,15,18H,3-7,14H2,1-2H3,(H2,29,30,31).

What are the key properties of 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone?

4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone has a molecular weight of 2303.69 g/mol, XLogP of 32.15, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid;1-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid;[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]phosphonic acid;1-[2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone;1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]ethanone is sourced from PubChem (CID 158566597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158566597 — identifiers, structure, computed properties (public domain)

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