(1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H33BrN8O3 — CID 174372169

About (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 174372169) has the molecular formula C31H33BrN8O3 and a molecular weight of 645.56 g/mol. Its IUPAC name is (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 174372169
• Molecular Formula: C31H33BrN8O3
• Molecular Weight: 645.56 g/mol
• Exact Mass: 644.19
• IUPAC Name: (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H]3[C@@H](C)[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C(C)C)nc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H33BrN8O3/c1-14(2)26-28-20(9-22(35-26)19-10-33-18(6)34-11-19)27(17(5)41)38-40(28)13-24(42)39-12-21-16(4)25(21)29(39)31(43)37-30-15(3)7-8-23(32)36-30/h7-11,14,16,21,25,29H,12-13H2,1-6H3,(H,36,37,43)/t16-,21+,25-,29+/m1/s1
• InChIKey: MLVWFILZGFONOU-HMBZLVLMSA-N
• XLogP: 4.72
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 174372169) is (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3[C@@H](C)[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C(C)C)nc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MLVWFILZGFONOU-HMBZLVLMSA-N. The full InChI is InChI=1S/C31H33BrN8O3/c1-14(2)26-28-20(9-22(35-26)19-10-33-18(6)34-11-19)27(17(5)41)38-40(28)13-24(42)39-12-21-16(4)25(21)29(39)31(43)37-30-15(3)7-8-23(32)36-30/h7-11,14,16,21,25,29H,12-13H2,1-6H3,(H,36,37,43)/t16-,21+,25-,29+/m1/s1.

What are the key properties of (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 645.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-propan-2-ylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 174372169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).