4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C123H122N16O8 — CID 157471180

About 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 157471180) has the molecular formula C123H122N16O8 and a molecular weight of 1952.43 g/mol. Its IUPAC name is 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 157471180
• Molecular Formula: C123H122N16O8
• Molecular Weight: 1952.43 g/mol
• Exact Mass: 1950.96
• IUPAC Name: 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1ccc(-c2cn([C@@H](c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1ccc(-c2cn([C@H](c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccn3)C3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](c3ccccn3)C3CCCCC3)c2c1
• InChI: InChI=1S/C31H30N4O3.2C31H32N4O.C30H28N4O3/c1-19-28(20(2)38-34-19)24-16-27-29(33-17-24)25(21-11-13-23(14-12-21)31(36)37)18-35(27)30(22-8-4-3-5-9-22)26-10-6-7-15-32-26;2*1-20-12-14-23(15-13-20)26-19-35(31(24-9-5-4-6-10-24)27-11-7-8-16-32-27)28-17-25(18-33-30(26)28)29-21(2)34-36-22(29)3;1-18-27(19(2)37-33-18)23-15-26-28(32-16-23)24(20-10-12-22(13-11-20)30(35)36)17-34(26)29(21-7-3-4-8-21)25-9-5-6-14-31-25/h6-7,10-18,22,30H,3-5,8-9H2,1-2H3,(H,36,37);2*7-8,11-19,24,31H,4-6,9-10H2,1-3H3;5-6,9-17,21,29H,3-4,7-8H2,1-2H3,(H,35,36)/t30-;2*31-;/m110./s1
• InChIKey: BVBBIIZKHYZOMV-KJKGDNHOSA-N
• XLogP: 29.78
• TPSA: 301.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.43
LogP ≤ 5	29.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 157471180) is 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1ccc(-c2cn([C@@H](c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1ccc(-c2cn([C@H](c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccn3)C3CCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](c3ccccn3)C3CCCCC3)c2c1.

What is the InChIKey of 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The InChIKey is BVBBIIZKHYZOMV-KJKGDNHOSA-N. The full InChI is InChI=1S/C31H30N4O3.2C31H32N4O.C30H28N4O3/c1-19-28(20(2)38-34-19)24-16-27-29(33-17-24)25(21-11-13-23(14-12-21)31(36)37)18-35(27)30(22-8-4-3-5-9-22)26-10-6-7-15-32-26;2*1-20-12-14-23(15-13-20)26-19-35(31(24-9-5-4-6-10-24)27-11-7-8-16-32-27)28-17-25(18-33-30(26)28)29-21(2)34-36-22(29)3;1-18-27(19(2)37-33-18)23-15-26-28(32-16-23)24(20-10-12-22(13-11-20)30(35)36)17-34(26)29(21-7-3-4-8-21)25-9-5-6-14-31-25/h6-7,10-18,22,30H,3-5,8-9H2,1-2H3,(H,36,37);2*7-8,11-19,24,31H,4-6,9-10H2,1-3H3;5-6,9-17,21,29H,3-4,7-8H2,1-2H3,(H,35,36)/t30-;2*31-;/m110./s1.

What are the key properties of 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 1952.43 g/mol, XLogP of 29.78, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(R)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclohexyl(pyridin-2-yl)methyl]-3-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 157471180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).