2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide

C34H42BrN7O3 — CID 166041258

About 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide

2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide (PubChem CID 166041258) has the molecular formula C34H42BrN7O3 and a molecular weight of 676.66 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide
• PubChem CID: 166041258
• Molecular Formula: C34H42BrN7O3
• Molecular Weight: 676.66 g/mol
• Exact Mass: 675.25
• IUPAC Name: 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide
• SMILES: CC(=O)c1nn(CC(=O)N(C)[C@H]2CCCCCCCCCCc3ccc(Br)nc3NC2=O)c2ccc(C3=CNC(C)=NC3)cc12
• InChI: InChI=1S/C34H42BrN7O3/c1-22(43)32-27-18-25(26-19-36-23(2)37-20-26)14-16-28(27)42(40-32)21-31(44)41(3)29-13-11-9-7-5-4-6-8-10-12-24-15-17-30(35)38-33(24)39-34(29)45/h14-19,29H,4-13,20-21H2,1-3H3,(H,36,37)(H,38,39,45)/t29-/m0/s1
• InChIKey: JOPOQGGZAFKYDW-LJAQVGFWSA-N
• XLogP: 6.29
• TPSA: 121.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide?

The IUPAC name of 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide (CID 166041258) is 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide?

The canonical SMILES for 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide is CC(=O)c1nn(CC(=O)N(C)[C@H]2CCCCCCCCCCc3ccc(Br)nc3NC2=O)c2ccc(C3=CNC(C)=NC3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide?

The InChIKey is JOPOQGGZAFKYDW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H42BrN7O3/c1-22(43)32-27-18-25(26-19-36-23(2)37-20-26)14-16-28(27)42(40-32)21-31(44)41(3)29-13-11-9-7-5-4-6-8-10-12-24-15-17-30(35)38-33(24)39-34(29)45/h14-19,29H,4-13,20-21H2,1-3H3,(H,36,37)(H,38,39,45)/t29-/m0/s1.

What are the key properties of 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide?

2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide has a molecular weight of 676.66 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide is sourced from PubChem (CID 166041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).