(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid

C71H75Br2F4N15O11 — CID 159780787

About (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid (PubChem CID 159780787) has the molecular formula C71H75Br2F4N15O11 and a molecular weight of 1550.27 g/mol. Its IUPAC name is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid.

Molecular Properties

• Compound Name: (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid
• PubChem CID: 159780787
• Molecular Formula: C71H75Br2F4N15O11
• Molecular Weight: 1550.27 g/mol
• Exact Mass: 1547.41
• IUPAC Name: (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.O=C1Nc2nc(Br)ccc2COCCCCC(F)(F)C(=O)NC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2ccc(C)nc2)ccc1NCC(=O)O
• InChI: InChI=1S/C35H35BrF2N8O5.C19H23BrF2N4O3.C17H17N3O3/c1-19(47)30-24-11-21(23-14-39-20(2)40-15-23)5-7-25(24)45(44-30)16-29(48)46-26-12-34(13-27(34)46)18-41-33(50)35(37,38)9-3-4-10-51-17-22-6-8-28(36)42-31(22)43-32(26)49;20-14-4-3-11-9-29-6-2-1-5-19(21,22)17(28)23-10-18-7-12(24-13(18)8-18)16(27)26-15(11)25-14;1-10-3-4-13(8-19-10)12-5-6-15(20-9-16(22)23)14(7-12)17(18)11(2)21/h5-8,11,14-15,26-27H,3-4,9-10,12-13,16-18H2,1-2H3,(H,41,50)(H,42,43,49);3-4,12-13,24H,1-2,5-10H2,(H,23,28)(H,25,26,27);3-8,18,20H,9H2,1-2H3,(H,22,23)/b;;18-17+/t26-,27+,34-;12-,13+,18-;/m00./s1
• InChIKey: NHIIMOFZNJVLBX-RUUWYLSISA-N
• XLogP: 9.48
• TPSA: 356.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.27
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid?

The IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid (CID 159780787) is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid.

What is the SMILES notation for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid?

The canonical SMILES for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.O=C1Nc2nc(Br)ccc2COCCCCC(F)(F)C(=O)NC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2ccc(C)nc2)ccc1NCC(=O)O.

What is the InChIKey of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid?

The InChIKey is NHIIMOFZNJVLBX-RUUWYLSISA-N. The full InChI is InChI=1S/C35H35BrF2N8O5.C19H23BrF2N4O3.C17H17N3O3/c1-19(47)30-24-11-21(23-14-39-20(2)40-15-23)5-7-25(24)45(44-30)16-29(48)46-26-12-34(13-27(34)46)18-41-33(50)35(37,38)9-3-4-10-51-17-22-6-8-28(36)42-31(22)43-32(26)49;20-14-4-3-11-9-29-6-2-1-5-19(21,22)17(28)23-10-18-7-12(24-13(18)8-18)16(27)26-15(11)25-14;1-10-3-4-13(8-19-10)12-5-6-15(20-9-16(22)23)14(7-12)17(18)11(2)21/h5-8,11,14-15,26-27H,3-4,9-10,12-13,16-18H2,1-2H3,(H,41,50)(H,42,43,49);3-4,12-13,24H,1-2,5-10H2,(H,23,28)(H,25,26,27);3-8,18,20H,9H2,1-2H3,(H,22,23)/b;;18-17+/t26-,27+,34-;12-,13+,18-;/m00./s1.

What are the key properties of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid?

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid has a molecular weight of 1550.27 g/mol, XLogP of 9.48, 10 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;2-[4-(6-methyl-3-pyridinyl)-2-(2-oxopropanimidoyl)anilino]acetic acid is sourced from PubChem (CID 159780787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).