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

C38H40BrFN6O4 — CID 159720625

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

(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 159720625) has the molecular formula C38H40BrFN6O4 and a molecular weight of 743.68 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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: (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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: 159720625
• Molecular Formula: C38H40BrFN6O4
• Molecular Weight: 743.68 g/mol
• Exact Mass: 742.23
• IUPAC Name: (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)c(F)cc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C38H40BrFN6O4/c1-21-12-29(40)37(39)43-30(21)15-32(49)31-16-38-11-10-27(48)9-7-5-4-6-8-24-13-25(26-18-41-23(3)42-19-26)14-28-35(22(2)47)44-45(36(24)28)20-34(50)46(31)33(38)17-38/h12-14,18-19,31,33H,4-11,15-17,20H2,1-3H3/t31-,33+,38-/m0/s1
• InChIKey: MZZHNVJAOJZDSJ-FXYKUQAYSA-N
• XLogP: 6.64
• TPSA: 128.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 159720625) is (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)c(F)cc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 MZZHNVJAOJZDSJ-FXYKUQAYSA-N. The full InChI is InChI=1S/C38H40BrFN6O4/c1-21-12-29(40)37(39)43-30(21)15-32(49)31-16-38-11-10-27(48)9-7-5-4-6-8-24-13-25(26-18-41-23(3)42-19-26)14-28-35(22(2)47)44-45(36(24)28)20-34(50)46(31)33(38)17-38/h12-14,18-19,31,33H,4-11,15-17,20H2,1-3H3/t31-,33+,38-/m0/s1.

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

(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 743.68 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-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 159720625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).