(1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C31H25BrN8O3 — CID 171817506

About (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 171817506) has the molecular formula C31H25BrN8O3 and a molecular weight of 637.50 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
• PubChem CID: 171817506
• Molecular Formula: C31H25BrN8O3
• Molecular Weight: 637.50 g/mol
• Exact Mass: 636.12
• IUPAC Name: (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C#C[C@@H]23)c2c(C#N)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H25BrN8O3/c1-16-5-6-25(32)36-29(16)37-30(43)23-11-31(4)8-7-24(31)40(23)26(42)15-39-28-20(12-33)9-19(21-13-34-18(3)35-14-21)10-22(28)27(38-39)17(2)41/h5-6,9-10,13-14,23-24H,11,15H2,1-4H3,(H,36,37,43)/t23-,24+,31+/m0/s1
• InChIKey: PQKRJSCSGKNDNX-BKZGZDJESA-N
• XLogP: 3.97
• TPSA: 146.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	3.97
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 171817506) is (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C#C[C@@H]23)c2c(C#N)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The InChIKey is PQKRJSCSGKNDNX-BKZGZDJESA-N. The full InChI is InChI=1S/C31H25BrN8O3/c1-16-5-6-25(32)36-29(16)37-30(43)23-11-31(4)8-7-24(31)40(23)26(42)15-39-28-20(12-33)9-19(21-13-34-18(3)35-14-21)10-22(28)27(38-39)17(2)41/h5-6,9-10,13-14,23-24H,11,15H2,1-4H3,(H,36,37,43)/t23-,24+,31+/m0/s1.

What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

(1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 637.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-2-[2-[3-acetyl-7-cyano-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 171817506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).