(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

C31H30BrN7O3 — CID 167212671

About (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (PubChem CID 167212671) has the molecular formula C31H30BrN7O3 and a molecular weight of 628.53 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
• PubChem CID: 167212671
• Molecular Formula: C31H30BrN7O3
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.16
• IUPAC Name: (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(C)cc(Br)n3)C[C@@]3(C)C=C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H30BrN7O3/c1-16-8-25(32)35-26(9-16)36-30(42)23-12-31(5)7-6-24(31)39(23)27(41)15-38-29-17(2)10-20(21-13-33-19(4)34-14-21)11-22(29)28(37-38)18(3)40/h6-11,13-14,23-24H,12,15H2,1-5H3,(H,35,36,42)/t23-,24+,31+/m0/s1
• InChIKey: LGPRGPLBAPJURN-BKZGZDJESA-N
• XLogP: 4.96
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (CID 167212671) is (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(C)cc(Br)n3)C[C@@]3(C)C=C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The InChIKey is LGPRGPLBAPJURN-BKZGZDJESA-N. The full InChI is InChI=1S/C31H30BrN7O3/c1-16-8-25(32)35-26(9-16)36-30(42)23-12-31(5)7-6-24(31)39(23)27(41)15-38-29-17(2)10-20(21-13-33-19(4)34-14-21)11-22(29)28(37-38)18(3)40/h6-11,13-14,23-24H,12,15H2,1-5H3,(H,35,36,42)/t23-,24+,31+/m0/s1.

What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide has a molecular weight of 628.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is sourced from PubChem (CID 167212671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).