(3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H24BrF3N8O4 — CID 170081289

About (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170081289) has the molecular formula C28H24BrF3N8O4 and a molecular weight of 673.45 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170081289
• Molecular Formula: C28H24BrF3N8O4
• Molecular Weight: 673.45 g/mol
• Exact Mass: 672.11
• IUPAC Name: (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(OC(F)(F)F)nc3)cc12
• InChI: InChI=1S/C28H24BrF3N8O4/c1-13-4-5-21(29)36-24(13)37-25(43)18-7-27(3)8-20(27)40(18)22(42)12-39-19-11-33-17(6-16(19)23(38-39)14(2)41)15-9-34-26(35-10-15)44-28(30,31)32/h4-6,9-11,18,20H,7-8,12H2,1-3H3,(H,36,37,43)/t18-,20?,27-/m0/s1
• InChIKey: BMTDXQSPEVJWAN-SMORIREGSA-N
• XLogP: 4.47
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
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 (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170081289) is (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(OC(F)(F)F)nc3)cc12.

What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BMTDXQSPEVJWAN-SMORIREGSA-N. The full InChI is InChI=1S/C28H24BrF3N8O4/c1-13-4-5-21(29)36-24(13)37-25(43)18-7-27(3)8-20(27)40(18)22(42)12-39-19-11-33-17(6-16(19)23(38-39)14(2)41)15-9-34-26(35-10-15)44-28(30,31)32/h4-6,9-11,18,20H,7-8,12H2,1-3H3,(H,36,37,43)/t18-,20?,27-/m0/s1.

What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 673.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170081289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).