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

C114H127BrF5N21O14 — CID 160812950

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

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane (PubChem CID 160812950) has the molecular formula C114H127BrF5N21O14 and a molecular weight of 2190.30 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane.

Molecular Properties

• Compound Name: (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane
• PubChem CID: 160812950
• Molecular Formula: C114H127BrF5N21O14
• Molecular Weight: 2190.30 g/mol
• Exact Mass: 2187.90
• IUPAC Name: (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)C=CCOCc5ccc(C(C)(F)F)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCOCc5ccc(C(C)(F)F)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C39H43F2N7O5.C39H41F2N7O5.C35H39BrFN7O4.CH4/c2*1-22(49)35-27-13-24(26-17-42-23(2)43-18-26)7-9-29(27)47(46-35)19-34(51)48-30-15-39(16-33(39)48)21-44-36(52)37(3,4)11-6-12-53-20-25-8-10-32(38(5,40)41)45-28(25)14-31(30)50;1-22(45)34-26-13-27(25-16-38-23(2)39-17-25)40-18-30(26)44(42-34)19-33(47)43-20-35(37)15-29(43)31(46)14-28-24(10-11-32(36)41-28)9-7-5-3-4-6-8-12-48-21-35;/h7-10,13,17-18,30,33H,6,11-12,14-16,19-21H2,1-5H3,(H,44,52);6-11,13,17-18,30,33H,12,14-16,19-21H2,1-5H3,(H,44,52);10-11,13,16-18,29H,3-9,12,14-15,19-21H2,1-2H3;1H4/t2*30-,33+,39-;29-,35+;/m000./s1
• InChIKey: SENPMCZZIVRSQJ-FWEFILRISA-N
• XLogP: 16.27
• TPSA: 431.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.30
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	2
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 (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane?

The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane (CID 160812950) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane.

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

The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane is C.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)C=CCOCc5ccc(C(C)(F)F)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCOCc5ccc(C(C)(F)F)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is SENPMCZZIVRSQJ-FWEFILRISA-N. The full InChI is InChI=1S/C39H43F2N7O5.C39H41F2N7O5.C35H39BrFN7O4.CH4/c2*1-22(49)35-27-13-24(26-17-42-23(2)43-18-26)7-9-29(27)47(46-35)19-34(51)48-30-15-39(16-33(39)48)21-44-36(52)37(3,4)11-6-12-53-20-25-8-10-32(38(5,40)41)45-28(25)14-31(30)50;1-22(45)34-26-13-27(25-16-38-23(2)39-17-25)40-18-30(26)44(42-34)19-33(47)43-20-35(37)15-29(43)31(46)14-28-24(10-11-32(36)41-28)9-7-5-3-4-6-8-12-48-21-35;/h7-10,13,17-18,30,33H,6,11-12,14-16,19-21H2,1-5H3,(H,44,52);6-11,13,17-18,30,33H,12,14-16,19-21H2,1-5H3,(H,44,52);10-11,13,16-18,29H,3-9,12,14-15,19-21H2,1-2H3;1H4/t2*30-,33+,39-;29-,35+;/m000./s1.

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

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane has a molecular weight of 2190.30 g/mol, XLogP of 16.27, 14 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-(1,1-difluoroethyl)-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-5,22-diazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one;methane is sourced from PubChem (CID 160812950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).