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

C74H74Br2N14O7 — CID 158349490

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

(1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide (PubChem CID 158349490) has the molecular formula C74H74Br2N14O7 and a molecular weight of 1431.30 g/mol. Its IUPAC name is (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide.

Molecular Properties

• Compound Name: (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide
• PubChem CID: 158349490
• Molecular Formula: C74H74Br2N14O7
• Molecular Weight: 1431.30 g/mol
• Exact Mass: 1428.42
• IUPAC Name: (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide
• SMILES: Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Cc4nc(Br)ccc4C)C[C@@]4(CCC(=O)CCCC=CC3)C[C@@H]24)cn1.[C-]#[N+]c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CC=CCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C37H38BrN7O4.C37H36BrN7O3/c1-21-9-10-32(38)42-28(21)15-30(47)29-16-37-12-11-26(46)8-6-4-3-5-7-23-13-24(25-18-40-22(2)41-19-25)14-27-34(36(39)49)43-44(35(23)27)20-33(48)45(29)31(37)17-37;1-22-10-11-33(38)42-29(22)16-31(47)30-17-37-13-12-27(46)9-7-5-4-6-8-24-14-25(26-19-40-23(2)41-20-26)15-28-35(24)44(43-36(28)39-3)21-34(48)45(30)32(37)18-37/h3,5,9-10,13-14,18-19,29,31H,4,6-8,11-12,15-17,20H2,1-2H3,(H2,39,49);4,6,10-11,14-15,19-20,30,32H,5,7-9,12-13,16-18,21H2,1-2H3/t29-,31+,37-;30-,32+,37-/m00/s1
• InChIKey: GSDHVJPDPMJXPL-MWFALSHTSA-N
• XLogP: 11.79
• TPSA: 269.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.30
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide (CID 158349490) is (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide.

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

The canonical SMILES for (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide is Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Cc4nc(Br)ccc4C)C[C@@]4(CCC(=O)CCCC=CC3)C[C@@H]24)cn1.[C-]#[N+]c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CC=CCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

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

The InChIKey is GSDHVJPDPMJXPL-MWFALSHTSA-N. The full InChI is InChI=1S/C37H38BrN7O4.C37H36BrN7O3/c1-21-9-10-32(38)42-28(21)15-30(47)29-16-37-12-11-26(46)8-6-4-3-5-7-23-13-24(25-18-40-22(2)41-19-25)14-27-34(36(39)49)43-44(35(23)27)20-33(48)45(29)31(37)17-37;1-22-10-11-33(38)42-29(22)16-31(47)30-17-37-13-12-27(46)9-7-5-4-6-8-24-14-25(26-19-40-23(2)41-20-26)15-28-35(24)44(43-36(28)39-3)21-34(48)45(30)32(37)18-37/h3,5,9-10,13-14,18-19,29,31H,4,6-8,11-12,15-17,20H2,1-2H3,(H2,39,49);4,6,10-11,14-15,19-20,30,32H,5,7-9,12-13,16-18,21H2,1-2H3/t29-,31+,37-;30-,32+,37-/m00/s1.

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

(1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide has a molecular weight of 1431.30 g/mol, XLogP of 11.79, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-16-isocyano-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,22R,25S)-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16-carboxamide is sourced from PubChem (CID 158349490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).