(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H45BrFN7O4Si — CID 176786691

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176786691) has the molecular formula C37H45BrFN7O4Si and a molecular weight of 778.80 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 176786691
• Molecular Formula: C37H45BrFN7O4Si
• Molecular Weight: 778.80 g/mol
• Exact Mass: 777.25
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc([C@@H](C)O[Si](C)(C)C(C)(C)C)nc3)cc12
• InChI: InChI=1S/C37H45BrFN7O4Si/c1-19-11-23(24-16-40-34(41-17-24)22(4)50-51(9,10)36(5,6)7)13-25-30(21(3)47)44-45(31(19)25)18-29(48)46-27(14-37(8)15-28(37)46)35(49)43-33-20(2)12-26(39)32(38)42-33/h11-13,16-17,22,27-28H,14-15,18H2,1-10H3,(H,42,43,49)/t22-,27+,28-,37+/m1/s1
• InChIKey: LVVWUTXRDQKCSG-LUTQQZMFSA-N
• XLogP: 7.71
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.80
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176786691) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc([C@@H](C)O[Si](C)(C)C(C)(C)C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is LVVWUTXRDQKCSG-LUTQQZMFSA-N. The full InChI is InChI=1S/C37H45BrFN7O4Si/c1-19-11-23(24-16-40-34(41-17-24)22(4)50-51(9,10)36(5,6)7)13-25-30(21(3)47)44-45(31(19)25)18-29(48)46-27(14-37(8)15-28(37)46)35(49)43-33-20(2)12-26(39)32(38)42-33/h11-13,16-17,22,27-28H,14-15,18H2,1-10H3,(H,42,43,49)/t22-,27+,28-,37+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 778.80 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176786691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).