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

C23H23BrFN7O2 — CID 166559314

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

(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166559314) has the molecular formula C23H23BrFN7O2 and a molecular weight of 528.39 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166559314
• Molecular Formula: C23H23BrFN7O2
• Molecular Weight: 528.39 g/mol
• Exact Mass: 527.11
• IUPAC Name: (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cc1ncc(-c2ccnn2CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)cn1
• InChI: InChI=1S/C23H23BrFN7O2/c1-12-6-15(25)20(24)29-21(12)30-22(34)17-7-23(3)8-18(23)32(17)19(33)11-31-16(4-5-28-31)14-9-26-13(2)27-10-14/h4-6,9-10,17-18H,7-8,11H2,1-3H3,(H,29,30,34)/t17-,18+,23-/m0/s1
• InChIKey: HFLWUAFBRQDOKL-IXFSTUDKSA-N
• XLogP: 3.27
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166559314) is (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2ccnn2CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)cn1.

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

The InChIKey is HFLWUAFBRQDOKL-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H23BrFN7O2/c1-12-6-15(25)20(24)29-21(12)30-22(34)17-7-23(3)8-18(23)32(17)19(33)11-31-16(4-5-28-31)14-9-26-13(2)27-10-14/h4-6,9-10,17-18H,7-8,11H2,1-3H3,(H,29,30,34)/t17-,18+,23-/m0/s1.

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

(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 528.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)pyrazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166559314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).