2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate

C94H109Br3N14O16 — CID 158473857

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate (PubChem CID 158473857) has the molecular formula C94H109Br3N14O16 and a molecular weight of 1930.70 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate
• PubChem CID: 158473857
• Molecular Formula: C94H109Br3N14O16
• Molecular Weight: 1930.70 g/mol
• Exact Mass: 1926.57
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@](C)(COCC=CCOCc4ccc(Br)nc4CC3=O)[C@H]2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@H]1N(C(=O)OC(C)(C)C)[C@H]2C[C@]1(C)COCC=CCOCc1ccc(Br)nc1CC2=O.C[C@H]1N[C@H]2C[C@]1(C)COCC=CCOCc1ccc(Br)nc1CC2=O
• InChI: InChI=1S/C35H37BrN6O5.C24H33BrN2O5.C19H25BrN2O3.C16H14N4O3/c1-21(43)34-27-13-24(26-16-37-23(3)38-17-26)7-9-29(27)41(40-34)18-33(45)42-22(2)35(4)15-30(42)31(44)14-28-25(8-10-32(36)39-28)19-46-11-5-6-12-47-20-35;1-16-24(5)13-19(27(16)22(29)32-23(2,3)4)20(28)12-18-17(8-9-21(25)26-18)14-30-10-6-7-11-31-15-24;1-13-19(2)10-16(21-13)17(23)9-15-14(5-6-18(20)22-15)11-24-7-3-4-8-25-12-19;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23/h5-10,13,16-17,22,30H,11-12,14-15,18-20H2,1-4H3;6-9,16,19H,10-15H2,1-5H3;3-6,13,16,21H,7-12H2,1-2H3;3-7H,8H2,1-2H3,(H,22,23)/t22-,30+,35-;16-,19+,24-;13-,16+,19-;/m111./s1
• InChIKey: HGRMOZSLEPZZII-IRBJFLQQSA-N
• XLogP: 14.44
• TPSA: 365.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.70
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate (CID 158473857) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@](C)(COCC=CCOCc4ccc(Br)nc4CC3=O)[C@H]2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@H]1N(C(=O)OC(C)(C)C)[C@H]2C[C@]1(C)COCC=CCOCc1ccc(Br)nc1CC2=O.C[C@H]1N[C@H]2C[C@]1(C)COCC=CCOCc1ccc(Br)nc1CC2=O.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate?

The InChIKey is HGRMOZSLEPZZII-IRBJFLQQSA-N. The full InChI is InChI=1S/C35H37BrN6O5.C24H33BrN2O5.C19H25BrN2O3.C16H14N4O3/c1-21(43)34-27-13-24(26-16-37-23(3)38-17-26)7-9-29(27)41(40-34)18-33(45)42-22(2)35(4)15-30(42)31(44)14-28-25(8-10-32(36)39-28)19-46-11-5-6-12-47-20-35;1-16-24(5)13-19(27(16)22(29)32-23(2,3)4)20(28)12-18-17(8-9-21(25)26-18)14-30-10-6-7-11-31-15-24;1-13-19(2)10-16(21-13)17(23)9-15-14(5-6-18(20)22-15)11-24-7-3-4-8-25-12-19;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23/h5-10,13,16-17,22,30H,11-12,14-15,18-20H2,1-4H3;6-9,16,19H,10-15H2,1-5H3;3-6,13,16,21H,7-12H2,1-2H3;3-7H,8H2,1-2H3,(H,22,23)/t22-,30+,35-;16-,19+,24-;13-,16+,19-;/m111./s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate has a molecular weight of 1930.70 g/mol, XLogP of 14.44, 8 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,18S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;(1S,18S,19R)-6-bromo-18,19-dimethyl-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraen-2-one;tert-butyl (1S,18S,19R)-6-bromo-18,19-dimethyl-2-oxo-11,16-dioxa-5,20-diazatricyclo[16.2.1.04,9]henicosa-4(9),5,7,13-tetraene-20-carboxylate is sourced from PubChem (CID 158473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).