(1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C36H37BrFN7O4 — CID 153306923

About (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306923) has the molecular formula C36H37BrFN7O4 and a molecular weight of 730.64 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• PubChem CID: 153306923
• Molecular Formula: C36H37BrFN7O4
• Molecular Weight: 730.64 g/mol
• Exact Mass: 729.21
• IUPAC Name: (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(Br)ccc4F)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C36H37BrFN7O4/c1-20(46)33-26-12-23(24-16-39-21(2)40-17-24)11-22-7-5-3-4-6-8-31(47)41-19-36-14-29(35(49)42-28-13-25(37)9-10-27(28)38)45(30(36)15-36)32(48)18-44(43-33)34(22)26/h9-13,16-17,29-30H,3-8,14-15,18-19H2,1-2H3,(H,41,47)(H,42,49)/t29-,30+,36-/m0/s1
• InChIKey: KFRSQFZOCAYSEE-BLBFUMABSA-N
• XLogP: 5.53
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The IUPAC name of (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306923) is (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(Br)ccc4F)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The InChIKey is KFRSQFZOCAYSEE-BLBFUMABSA-N. The full InChI is InChI=1S/C36H37BrFN7O4/c1-20(46)33-26-12-23(24-16-39-21(2)40-17-24)11-22-7-5-3-4-6-8-31(47)41-19-36-14-29(35(49)42-28-13-25(37)9-10-27(28)38)45(30(36)15-36)32(48)18-44(43-33)34(22)26/h9-13,16-17,29-30H,3-8,14-15,18-19H2,1-2H3,(H,41,47)(H,42,49)/t29-,30+,36-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

(1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 730.64 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).