2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride

C100H113Br3ClN23O19 — CID 161273478

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride (PubChem CID 161273478) has the molecular formula C100H113Br3ClN23O19 and a molecular weight of 2216.31 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride
• PubChem CID: 161273478
• Molecular Formula: C100H113Br3ClN23O19
• Molecular Weight: 2216.31 g/mol
• Exact Mass: 2211.58
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride
• SMILES: CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl
• InChI: InChI=1S/C37H38BrN9O6.C26H34BrN5O6.C21H26BrN5O4.C16H14N4O3.ClH/c1-20(48)33-26-12-23(25-15-39-21(2)40-16-25)7-9-28(26)46(45-33)17-32(50)47-29-13-37(14-30(37)47)19-41-35(51)27(42-22(3)49)6-4-5-11-53-18-24-8-10-31(38)43-34(24)44-36(29)52;1-15(33)29-17-7-5-6-10-37-13-16-8-9-20(27)30-21(16)31-23(35)18-11-26(14-28-22(17)34)12-19(26)32(18)24(36)38-25(2,3)4;1-12(28)24-14-4-2-3-7-31-10-13-5-6-17(22)26-18(13)27-20(30)15-8-21(9-16(21)25-15)11-23-19(14)29;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;/h4-5,7-10,12,15-16,27,29-30H,6,11,13-14,17-19H2,1-3H3,(H,41,51)(H,42,49)(H,43,44,52);5-6,8-9,17-19H,7,10-14H2,1-4H3,(H,28,34)(H,29,33)(H,30,31,35);2-3,5-6,14-16,25H,4,7-11H2,1H3,(H,23,29)(H,24,28)(H,26,27,30);3-7H,8H2,1-2H3,(H,22,23);1H/t27-,29-,30+,37-;17-,18-,19+,26-;14-,15-,16+,21-;;/m000../s1
• InChIKey: MZDSBBYGFMPPIG-TUCKXYSHSA-N
• XLogP: 9.42
• TPSA: 548.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.31
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride (CID 161273478) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride is CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride?

The InChIKey is MZDSBBYGFMPPIG-TUCKXYSHSA-N. The full InChI is InChI=1S/C37H38BrN9O6.C26H34BrN5O6.C21H26BrN5O4.C16H14N4O3.ClH/c1-20(48)33-26-12-23(25-15-39-21(2)40-16-25)7-9-28(26)46(45-33)17-32(50)47-29-13-37(14-30(37)47)19-41-35(51)27(42-22(3)49)6-4-5-11-53-18-24-8-10-31(38)43-34(24)44-36(29)52;1-15(33)29-17-7-5-6-10-37-13-16-8-9-20(27)30-21(16)31-23(35)18-11-26(14-28-22(17)34)12-19(26)32(18)24(36)38-25(2,3)4;1-12(28)24-14-4-2-3-7-31-10-13-5-6-17(22)26-18(13)27-20(30)15-8-21(9-16(21)25-15)11-23-19(14)29;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;/h4-5,7-10,12,15-16,27,29-30H,6,11,13-14,17-19H2,1-3H3,(H,41,51)(H,42,49)(H,43,44,52);5-6,8-9,17-19H,7,10-14H2,1-4H3,(H,28,34)(H,29,33)(H,30,31,35);2-3,5-6,14-16,25H,4,7-11H2,1H3,(H,23,29)(H,24,28)(H,26,27,30);3-7H,8H2,1-2H3,(H,22,23);1H/t27-,29-,30+,37-;17-,18-,19+,26-;14-,15-,16+,21-;;/m000../s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride has a molecular weight of 2216.31 g/mol, XLogP of 9.42, 11 rotatable bonds, 11 hydrogen bond donors, and 30 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;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride is sourced from PubChem (CID 161273478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).