(1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

C41H43BrFN7O4 — CID 167692285

About (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

(1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (PubChem CID 167692285) has the molecular formula C41H43BrFN7O4 and a molecular weight of 796.74 g/mol. Its IUPAC name is (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

Molecular Properties

• Compound Name: (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• PubChem CID: 167692285
• Molecular Formula: C41H43BrFN7O4
• Molecular Weight: 796.74 g/mol
• Exact Mass: 795.25
• IUPAC Name: (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4CN4CC(F)C4)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C41H43BrFN7O4/c1-24(51)39-32-14-28(29-18-44-25(2)45-19-29)13-26-7-5-3-4-6-8-31(52)11-12-41-16-34(50(36(41)17-41)38(54)23-49(47-39)40(26)32)35(53)15-33-27(9-10-37(42)46-33)20-48-21-30(43)22-48/h3,5,9-10,13-14,18-19,30,34,36H,4,6-8,11-12,15-17,20-23H2,1-2H3/b5-3+/t34-,36+,41-/m0/s1
• InChIKey: OEKDUZYZJFBJMB-YYFGPULLSA-N
• XLogP: 6.12
• TPSA: 131.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The IUPAC name of (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (CID 167692285) is (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

What is the SMILES notation for (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The canonical SMILES for (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4CN4CC(F)C4)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The InChIKey is OEKDUZYZJFBJMB-YYFGPULLSA-N. The full InChI is InChI=1S/C41H43BrFN7O4/c1-24(51)39-32-14-28(29-18-44-25(2)45-19-29)13-26-7-5-3-4-6-8-31(52)11-12-41-16-34(50(36(41)17-41)38(54)23-49(47-39)40(26)32)35(53)15-33-27(9-10-37(42)46-33)20-48-21-30(43)22-48/h3,5,9-10,13-14,18-19,30,34,36H,4,6-8,11-12,15-17,20-23H2,1-2H3/b5-3+/t34-,36+,41-/m0/s1.

What are the key properties of (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

(1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione has a molecular weight of 796.74 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8E,22R,25S)-16-acetyl-25-[2-[6-bromo-3-[(3-fluoroazetidin-1-yl)methyl]-2-pyridinyl]acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is sourced from PubChem (CID 167692285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).