(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H33BrN7O6P — CID 158906308

About (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158906308) has the molecular formula C31H33BrN7O6P and a molecular weight of 710.53 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 158906308
• Molecular Formula: C31H33BrN7O6P
• Molecular Weight: 710.53 g/mol
• Exact Mass: 709.14
• IUPAC Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CCOP(C)(=O)OC[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2
• InChI: InChI=1S/C31H33BrN7O6P/c1-5-44-46(4,43)45-17-31-12-24(30(42)36-27-8-6-7-26(32)35-27)39(25(31)13-31)28(41)16-38-23-10-9-20(21-14-33-19(3)34-15-21)11-22(23)29(37-38)18(2)40/h6-11,14-15,24-25H,5,12-13,16-17H2,1-4H3,(H,35,36,42)/t24-,25+,31-,46?/m0/s1
• InChIKey: PBNCANVCLYHXJC-UWPCIQRVSA-N
• XLogP: 5.04
• TPSA: 158.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158906308) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCOP(C)(=O)OC[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2.

What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is PBNCANVCLYHXJC-UWPCIQRVSA-N. The full InChI is InChI=1S/C31H33BrN7O6P/c1-5-44-46(4,43)45-17-31-12-24(30(42)36-27-8-6-7-26(32)35-27)39(25(31)13-31)28(41)16-38-23-10-9-20(21-14-33-19(3)34-15-21)11-22(23)29(37-38)18(2)40/h6-11,14-15,24-25H,5,12-13,16-17H2,1-4H3,(H,35,36,42)/t24-,25+,31-,46?/m0/s1.

What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 710.53 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158906308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).