5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C₁₀₀H₁₁₂F₄N₂₀O₆ — CID 161281116

About 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 161281116) has the molecular formula C₁₀₀H₁₁₂F₄N₂₀O₆ and a molecular weight of 1774.17 g/mol. Its IUPAC name is 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 161281116
• Molecular Formula: C₁₀₀H₁₁₂F₄N₂₀O₆
• Molecular Weight: 1774.17 g/mol
• Exact Mass: 1772.95
• IUPAC Name: 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: [2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(=O)n(C)c2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(N)nc2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(N)nc2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C26H29FN4O2.C25H28FN5O2.C25H28FN5O.C24H27FN6O/c1-16-24(17(2)33-29-16)20-11-22-25(28-12-20)21(19-5-6-23(32)30(4)14-19)15-31(22)13-18-7-9-26(3,27)10-8-18;1-15-22(16(2)33-30-15)18-9-21-23(27-10-18)20(19-11-28-24(32-4)29-12-19)14-31(21)13-17-5-7-25(3,26)8-6-17;1-15-23(16(2)32-30-15)19-10-21-24(29-12-19)20(18-4-5-22(27)28-11-18)14-31(21)13-17-6-8-25(3,26)9-7-17;1-14-21(15(2)32-30-14)17-8-20-22(27-9-17)19(18-10-28-23(26)29-11-18)13-31(20)12-16-4-6-24(3,25)7-5-16/h5-6,11-12,14-15,18H,7-10,13H2,1-4H3;9-12,14,17H,5-8,13H2,1-4H3;4-5,10-12,14,17H,6-9,13H2,1-3H3,(H2,27,28);8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28,29)/i3*13D2;12D2
• InChIKey: VFCDTLYRLHCTBF-CRZBZDGFSA-N
• XLogP: 22.42
• TPSA: 323.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.17
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 161281116) is 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is [2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(=O)n(C)c2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(N)nc2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(N)nc2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21.

What is the InChIKey of 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is VFCDTLYRLHCTBF-CRZBZDGFSA-N. The full InChI is InChI=1S/C26H29FN4O2.C25H28FN5O2.C25H28FN5O.C24H27FN6O/c1-16-24(17(2)33-29-16)20-11-22-25(28-12-20)21(19-5-6-23(32)30(4)14-19)15-31(22)13-18-7-9-26(3,27)10-8-18;1-15-22(16(2)33-30-15)18-9-21-23(27-10-18)20(19-11-28-24(32-4)29-12-19)14-31(21)13-17-5-7-25(3,26)8-6-17;1-15-23(16(2)32-30-15)19-10-21-24(29-12-19)20(18-4-5-22(27)28-11-18)14-31(21)13-17-6-8-25(3,26)9-7-17;1-14-21(15(2)32-30-14)17-8-20-22(27-9-17)19(18-10-28-23(26)29-11-18)13-31(20)12-16-4-6-24(3,25)7-5-16/h5-6,11-12,14-15,18H,7-10,13H2,1-4H3;9-12,14,17H,5-8,13H2,1-4H3;4-5,10-12,14,17H,6-9,13H2,1-3H3,(H2,27,28);8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28,29)/i3*13D2;12D2.

What are the key properties of 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1774.17 g/mol, XLogP of 22.42, 17 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 161281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161281116 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.