(1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione

C82H88F6N12O8 — CID 167620414

About (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione

(1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione (PubChem CID 167620414) has the molecular formula C82H88F6N12O8 and a molecular weight of 1483.67 g/mol. Its IUPAC name is (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione.

Molecular Properties

• Compound Name: (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione
• PubChem CID: 167620414
• Molecular Formula: C82H88F6N12O8
• Molecular Weight: 1483.67 g/mol
• Exact Mass: 1482.68
• IUPAC Name: (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCC[C@@H](C)C(=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)CCCCCC[C@@H](C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C41H45F3N6O4.C41H43F3N6O4/c2*1-23-11-12-35(41(42,43)44)47-31(23)17-34(53)32-18-40-14-13-33(52)24(2)9-7-5-6-8-10-27-15-28(29-20-45-26(4)46-21-29)16-30-38(25(3)51)48-49(39(27)30)22-37(54)50(32)36(40)19-40/h11-12,15-16,20-21,24,32,36H,5-10,13-14,17-19,22H2,1-4H3;6,8,11-12,15-16,20-21,24,32,36H,5,7,9-10,13-14,17-19,22H2,1-4H3/b;8-6+/t2*24-,32+,36-,40+/m11/s1
• InChIKey: MIZMJPUSWVNYRP-BTGKUZKMSA-N
• XLogP: 14.56
• TPSA: 256.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.67
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione?

The IUPAC name of (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione (CID 167620414) is (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione.

What is the SMILES notation for (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione?

The canonical SMILES for (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCC[C@@H](C)C(=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)CCCCCC[C@@H](C)C(=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 (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione?

The InChIKey is MIZMJPUSWVNYRP-BTGKUZKMSA-N. The full InChI is InChI=1S/C41H45F3N6O4.C41H43F3N6O4/c2*1-23-11-12-35(41(42,43)44)47-31(23)17-34(53)32-18-40-14-13-33(52)24(2)9-7-5-6-8-10-27-15-28(29-20-45-26(4)46-21-29)16-30-38(25(3)51)48-49(39(27)30)22-37(54)50(32)36(40)19-40/h11-12,15-16,20-21,24,32,36H,5-10,13-14,17-19,22H2,1-4H3;6,8,11-12,15-16,20-21,24,32,36H,5,7,9-10,13-14,17-19,22H2,1-4H3/b;8-6+/t2*24-,32+,36-,40+/m11/s1.

What are the key properties of (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione?

(1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione has a molecular weight of 1483.67 g/mol, XLogP of 14.56, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,9E,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-9,12(27),13,15,17-pentaene-4,21-dione;(1R,5R,23R,26S)-17-acetyl-5-methyl-14-(2-methylpyrimidin-5-yl)-26-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione is sourced from PubChem (CID 167620414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).