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

C33H35BrN8O5S — CID 156566499

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 156566499) has the molecular formula C33H35BrN8O5S and a molecular weight of 735.67 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 156566499
• Molecular Formula: C33H35BrN8O5S
• Molecular Weight: 735.67 g/mol
• Exact Mass: 734.16
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C=Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNS(=O)(=O)CCC)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C33H35BrN8O5S/c1-5-11-48(46,47)37-18-33-13-26(32(45)39-31-21(6-2)8-10-28(34)38-31)42(27(33)14-33)29(44)17-41-25-9-7-22(23-15-35-20(4)36-16-23)12-24(25)30(40-41)19(3)43/h6-10,12,15-16,26-27,37H,2,5,11,13-14,17-18H2,1,3-4H3,(H,38,39,45)/t26-,27+,33-/m0/s1
• InChIKey: DHDBJQQKDUMJQM-VCQOIINCSA-N
• XLogP: 4.13
• TPSA: 169.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 156566499) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNS(=O)(=O)CCC)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.

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

The InChIKey is DHDBJQQKDUMJQM-VCQOIINCSA-N. The full InChI is InChI=1S/C33H35BrN8O5S/c1-5-11-48(46,47)37-18-33-13-26(32(45)39-31-21(6-2)8-10-28(34)38-31)42(27(33)14-33)29(44)17-41-25-9-7-22(23-15-35-20(4)36-16-23)12-24(25)30(40-41)19(3)43/h6-10,12,15-16,26-27,37H,2,5,11,13-14,17-18H2,1,3-4H3,(H,38,39,45)/t26-,27+,33-/m0/s1.

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 735.67 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 156566499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).