(5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C124H133F9N18O12 — CID 167566396

About (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167566396) has the molecular formula C124H133F9N18O12 and a molecular weight of 2238.52 g/mol. Its IUPAC name is (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167566396
• Molecular Formula: C124H133F9N18O12
• Molecular Weight: 2238.52 g/mol
• Exact Mass: 2237.02
• IUPAC Name: (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: C=Cc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)C[C@@]4(CCC(=O)C[C@H](C)CCC=C(C)C)C[C@@H]34)c12.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)/C=C/CC[C@@H](C)CC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCC[C@@H](C)CC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C44H49F3N6O4.C40H43F3N6O4.C40H41F3N6O4/c1-8-30-17-31(32-22-48-29(7)49-23-32)18-34-41(28(6)54)51-52(42(30)34)24-40(57)53-36(37(56)19-35-27(5)12-13-38(50-35)44(45,46)47)20-43(21-39(43)53)15-14-33(55)16-26(4)11-9-10-25(2)3;2*1-22-7-5-6-8-26-14-27(28-19-44-25(4)45-20-28)15-30-37(24(3)50)47-48(38(26)30)21-36(53)49-32(17-39(18-35(39)49)12-11-29(51)13-22)33(52)16-31-23(2)9-10-34(46-31)40(41,42)43/h8,10,12-13,17-18,22-23,26,36,39H,1,9,11,14-16,19-21,24H2,2-7H3;9-10,14-15,19-20,22,32,35H,5-8,11-13,16-18,21H2,1-4H3;6,8-10,14-15,19-20,22,32,35H,5,7,11-13,16-18,21H2,1-4H3/b;;8-6+/t26-,36+,39-,43+;2*22-,32+,35-,39+/m111/s1
• InChIKey: FIMFABHTMAWNQR-VRNXZJHZSA-N
• XLogP: 22.74
• TPSA: 384.03 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.52
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167566396) is (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

What is the SMILES notation for (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is C=Cc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)C[C@@]4(CCC(=O)C[C@H](C)CCC=C(C)C)C[C@@H]34)c12.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)/C=C/CC[C@@H](C)CC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCC[C@@H](C)CC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is FIMFABHTMAWNQR-VRNXZJHZSA-N. The full InChI is InChI=1S/C44H49F3N6O4.C40H43F3N6O4.C40H41F3N6O4/c1-8-30-17-31(32-22-48-29(7)49-23-32)18-34-41(28(6)54)51-52(42(30)34)24-40(57)53-36(37(56)19-35-27(5)12-13-38(50-35)44(45,46)47)20-43(21-39(43)53)15-14-33(55)16-26(4)11-9-10-25(2)3;2*1-22-7-5-6-8-26-14-27(28-19-44-25(4)45-20-28)15-30-37(24(3)50)47-48(38(26)30)21-36(53)49-32(17-39(18-35(39)49)12-11-29(51)13-22)33(52)16-31-23(2)9-10-34(46-31)40(41,42)43/h8,10,12-13,17-18,22-23,26,36,39H,1,9,11,14-16,19-21,24H2,2-7H3;9-10,14-15,19-20,22,32,35H,5-8,11-13,16-18,21H2,1-4H3;6,8-10,14-15,19-20,22,32,35H,5,7,11-13,16-18,21H2,1-4H3/b;;8-6+/t26-,36+,39-,43+;2*22-,32+,35-,39+/m111/s1.

What are the key properties of (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 2238.52 g/mol, XLogP of 22.74, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-7-ethenyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-5,9-dimethyldec-8-en-3-one;(1R,6R,9E,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167566396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).