(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C36H37BrF2N8O4 — CID 135319035

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319035) has the molecular formula C36H37BrF2N8O4 and a molecular weight of 763.64 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135319035
• Molecular Formula: C36H37BrF2N8O4
• Molecular Weight: 763.64 g/mol
• Exact Mass: 762.21
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H37BrF2N8O4/c1-18-7-8-28(37)43-32(18)44-34(51)26-12-35(17-42-33(50)25-6-5-9-36(25,38)39)13-27(35)47(26)29(49)16-46-31-19(2)10-22(23-14-40-21(4)41-15-23)11-24(31)30(45-46)20(3)48/h7-8,10-11,14-15,25-27H,5-6,9,12-13,16-17H2,1-4H3,(H,42,50)(H,43,44,51)/t25?,26-,27+,35-/m0/s1
• InChIKey: MDJZAPUJIIXNGS-HTNYCRAYSA-N
• XLogP: 5.33
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319035) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is MDJZAPUJIIXNGS-HTNYCRAYSA-N. The full InChI is InChI=1S/C36H37BrF2N8O4/c1-18-7-8-28(37)43-32(18)44-34(51)26-12-35(17-42-33(50)25-6-5-9-36(25,38)39)13-27(35)47(26)29(49)16-46-31-19(2)10-22(23-14-40-21(4)41-15-23)11-24(31)30(45-46)20(3)48/h7-8,10-11,14-15,25-27H,5-6,9,12-13,16-17H2,1-4H3,(H,42,50)(H,43,44,51)/t25?,26-,27+,35-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 763.64 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).