(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

C109H119Br3F2N22O14 — CID 158194894

About (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (PubChem CID 158194894) has the molecular formula C109H119Br3F2N22O14 and a molecular weight of 2239.00 g/mol. Its IUPAC name is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.

Molecular Properties

• Compound Name: (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
• PubChem CID: 158194894
• Molecular Formula: C109H119Br3F2N22O14
• Molecular Weight: 2239.00 g/mol
• Exact Mass: 2234.68
• IUPAC Name: (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)CCCCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCCc5ccc(Br)nc5CC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C37H41BrFN7O5.C37H41BrN8O4.C35H37BrFN7O5/c1-22(47)34-27-13-24(26-16-40-23(2)41-17-26)7-9-29(27)46(44-34)18-33(49)45-21-37(39)15-30(45)31(48)14-28-25(8-10-32(38)43-28)19-51-12-6-5-11-36(3,4)35(50)42-20-37;1-21(47)34-25-12-26(24-16-39-22(2)40-17-24)41-18-29(25)45(44-34)19-33(49)46-28-14-37(15-31(37)46)20-42-35(50)36(3,4)11-7-5-6-8-23-9-10-32(38)43-27(23)13-30(28)48;1-21(45)34-26-12-23(25-15-38-22(2)39-16-25)7-9-28(26)44(42-34)17-33(48)43-20-35(37)14-29(43)30(46)13-27-24(8-10-31(36)41-27)18-49-11-5-3-4-6-32(47)40-19-35/h7-10,13,16-17,30H,5-6,11-12,14-15,18-21H2,1-4H3,(H,42,50);9-10,12,16-18,28,31H,5-8,11,13-15,19-20H2,1-4H3,(H,42,50);7-10,12,15-16,29H,3-6,11,13-14,17-20H2,1-2H3,(H,40,47)/t30-,37-;28-,31+,37-;29-,35-/m000/s1
• InChIKey: GAFKWMQIVQQQPP-ZHAVDWQTSA-N
• XLogP: 14.60
• TPSA: 451.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.00
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?

The IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (CID 158194894) is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.

What is the SMILES notation for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?

The canonical SMILES for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)CCCCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCCc5ccc(Br)nc5CC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?

The InChIKey is GAFKWMQIVQQQPP-ZHAVDWQTSA-N. The full InChI is InChI=1S/C37H41BrFN7O5.C37H41BrN8O4.C35H37BrFN7O5/c1-22(47)34-27-13-24(26-16-40-23(2)41-17-26)7-9-29(27)46(44-34)18-33(49)45-21-37(39)15-30(45)31(48)14-28-25(8-10-32(38)43-28)19-51-12-6-5-11-36(3,4)35(50)42-20-37;1-21(47)34-25-12-26(24-16-39-22(2)40-17-24)41-18-29(25)45(44-34)19-33(49)46-28-14-37(15-31(37)46)20-42-35(50)36(3,4)11-7-5-6-8-23-9-10-32(38)43-27(23)13-30(28)48;1-21(45)34-26-12-23(25-15-38-22(2)39-16-25)7-9-28(26)44(42-34)17-33(48)43-20-35(37)14-29(43)30(46)13-27-24(8-10-31(36)41-27)18-49-11-5-3-4-6-32(47)40-19-35/h7-10,13,16-17,30H,5-6,11-12,14-15,18-21H2,1-4H3,(H,42,50);9-10,12,16-18,28,31H,5-8,11,13-15,19-20H2,1-4H3,(H,42,50);7-10,12,15-16,29H,3-6,11,13-14,17-20H2,1-2H3,(H,40,47)/t30-,37-;28-,31+,37-;29-,35-/m000/s1.

What are the key properties of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione has a molecular weight of 2239.00 g/mol, XLogP of 14.60, 12 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is sourced from PubChem (CID 158194894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).