3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine

C97H105F7N18O7 — CID 161475220

About 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine

3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 161475220) has the molecular formula C97H105F7N18O7 and a molecular weight of 1772.04 g/mol. Its IUPAC name is 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine
• PubChem CID: 161475220
• Molecular Formula: C97H105F7N18O7
• Molecular Weight: 1772.04 g/mol
• Exact Mass: 1770.86
• IUPAC Name: 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3(F)CCCCC3)c2c1.Cc1onc(N)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(C)(F)CC3)c2c1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(N)cn2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(C#CCO)c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C26H26FN3O3.C24H26F4N6O.C24H27FN6O.C23H26FN3O2/c1-16-23(17(2)33-29-16)20-12-22-24(28-13-20)21(18-6-8-19(9-7-18)25(31)32)14-30(22)15-26(27)10-4-3-5-11-26;1-14-20(22(29)32-35-14)16-7-19-21(30-8-16)18(17-9-31-34(11-17)13-24(26,27)28)12-33(19)10-15-3-5-23(2,25)6-4-15;1-14-22(15(2)32-30-14)17-8-20-23(29-9-17)18(19-10-28-21(26)11-27-19)13-31(20)12-16-4-6-24(3,25)7-5-16;1-15-21(16(2)29-26-15)19-11-20-22(25-12-19)18(5-4-10-28)14-27(20)13-17-6-8-23(3,24)9-7-17/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,31,32);7-9,11-12,15H,3-6,10,13H2,1-2H3,(H2,29,32);8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28);11-12,14,17,28H,6-10,13H2,1-3H3/i;;12D2;13D2
• InChIKey: WDPWILYFHZOTRT-GSLBWATKSA-N
• XLogP: 22.11
• TPSA: 328.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.04
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine?

The IUPAC name of 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine (CID 161475220) is 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine.

What is the SMILES notation for 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine?

The canonical SMILES for 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3(F)CCCCC3)c2c1.Cc1onc(N)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(C)(F)CC3)c2c1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnc(N)cn2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(C#CCO)c2ncc(-c3c(C)noc3C)cc21.

What is the InChIKey of 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine?

The InChIKey is WDPWILYFHZOTRT-GSLBWATKSA-N. The full InChI is InChI=1S/C26H26FN3O3.C24H26F4N6O.C24H27FN6O.C23H26FN3O2/c1-16-23(17(2)33-29-16)20-12-22-24(28-13-20)21(18-6-8-19(9-7-18)25(31)32)14-30(22)15-26(27)10-4-3-5-11-26;1-14-20(22(29)32-35-14)16-7-19-21(30-8-16)18(17-9-31-34(11-17)13-24(26,27)28)12-33(19)10-15-3-5-23(2,25)6-4-15;1-14-22(15(2)32-30-14)17-8-20-23(29-9-17)18(19-10-28-21(26)11-27-19)13-31(20)12-16-4-6-24(3,25)7-5-16;1-15-21(16(2)29-26-15)19-11-20-22(25-12-19)18(5-4-10-28)14-27(20)13-17-6-8-23(3,24)9-7-17/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,31,32);7-9,11-12,15H,3-6,10,13H2,1-2H3,(H2,29,32);8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28);11-12,14,17,28H,6-10,13H2,1-3H3/i;;12D2;13D2.

What are the key properties of 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine?

3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 1772.04 g/mol, XLogP of 22.11, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 161475220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).