4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate

C114H106F2N18O12 — CID 159557906

About 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate

4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate (PubChem CID 159557906) has the molecular formula C114H106F2N18O12 and a molecular weight of 1962.24 g/mol. Its IUPAC name is 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate.

Molecular Properties

• Compound Name: 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate
• PubChem CID: 159557906
• Molecular Formula: C114H106F2N18O12
• Molecular Weight: 1962.24 g/mol
• Exact Mass: 1960.85
• IUPAC Name: 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccc3)c3ccccn3)c2n1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(C(C(C)=O)=C(C)N)nc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)nc21
• InChI: InChI=1S/C31H25N5O3.C30H23N5O3.C27H29FN4O3.C26H29FN4O3/c1-19-27(20(2)39-35-19)26-17-33-28-24(21-12-14-23(15-13-21)31(37)38-3)18-36(30(28)34-26)29(22-9-5-4-6-10-22)25-11-7-8-16-32-25;1-18-26(19(2)38-34-18)25-16-32-27-23(20-11-13-22(14-12-20)30(36)37)17-35(29(27)33-25)28(21-8-4-3-5-9-21)24-10-6-7-15-31-24;1-16-23(17(2)35-31-16)22-13-29-24-21(19-5-7-20(8-6-19)26(33)34-4)15-32(25(24)30-22)14-18-9-11-27(3,28)12-10-18;1-15(28)22(16(2)32)21-12-29-23-20(18-4-6-19(7-5-18)25(33)34)14-31(24(23)30-21)13-17-8-10-26(3,27)11-9-17/h4-18,29H,1-3H3;3-17,28H,1-2H3,(H,36,37);5-8,13,15,18H,9-12,14H2,1-4H3;4-7,12,14,17H,8-11,13,28H2,1-3H3,(H,33,34)/i;;14D2;13D2
• InChIKey: AEEXPHQVEKUDOF-PPUPRSMFSA-N
• XLogP: 23.36
• TPSA: 397.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.24
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The IUPAC name of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate (CID 159557906) is 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate.

What is the SMILES notation for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The canonical SMILES for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate is COC(=O)c1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccc3)c3ccccn3)c2n1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(C(C(C)=O)=C(C)N)nc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)nc21.

What is the InChIKey of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The InChIKey is AEEXPHQVEKUDOF-PPUPRSMFSA-N. The full InChI is InChI=1S/C31H25N5O3.C30H23N5O3.C27H29FN4O3.C26H29FN4O3/c1-19-27(20(2)39-35-19)26-17-33-28-24(21-12-14-23(15-13-21)31(37)38-3)18-36(30(28)34-26)29(22-9-5-4-6-10-22)25-11-7-8-16-32-25;1-18-26(19(2)38-34-18)25-16-32-27-23(20-11-13-22(14-12-20)30(36)37)17-35(29(27)33-25)28(21-8-4-3-5-9-21)24-10-6-7-15-31-24;1-16-23(17(2)35-31-16)22-13-29-24-21(19-5-7-20(8-6-19)26(33)34-4)15-32(25(24)30-22)14-18-9-11-27(3,28)12-10-18;1-15(28)22(16(2)32)21-12-29-23-20(18-4-6-19(7-5-18)25(33)34)14-31(24(23)30-21)13-17-8-10-26(3,27)11-9-17/h4-18,29H,1-3H3;3-17,28H,1-2H3,(H,36,37);5-8,13,15,18H,9-12,14H2,1-4H3;4-7,12,14,17H,8-11,13,28H2,1-3H3,(H,33,34)/i;;14D2;13D2.

What are the key properties of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate has a molecular weight of 1962.24 g/mol, XLogP of 23.36, 23 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;methyl 4-[5-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate is sourced from PubChem (CID 159557906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).