(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide

C30H30BrN7O3 — CID 174371598

About (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide

(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 174371598) has the molecular formula C30H30BrN7O3 and a molecular weight of 616.52 g/mol. Its IUPAC name is (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 174371598
• Molecular Formula: C30H30BrN7O3
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.16
• IUPAC Name: (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1[C@@H](C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C30H30BrN7O3/c1-6-23-17(3)11-25(30(41)35-29-16(2)7-10-26(31)34-29)38(23)27(40)15-37-24-9-8-20(21-13-32-19(5)33-14-21)12-22(24)28(36-37)18(4)39/h6-10,12-14,17,23,25H,1,11,15H2,2-5H3,(H,34,35,41)/t17-,23+,25-/m0/s1
• InChIKey: WOYKZEXGAUDYGW-YRSQORNKSA-N
• XLogP: 4.90
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	4.90
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 (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide (CID 174371598) is (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide is C=C[C@@H]1[C@@H](C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.

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

The InChIKey is WOYKZEXGAUDYGW-YRSQORNKSA-N. The full InChI is InChI=1S/C30H30BrN7O3/c1-6-23-17(3)11-25(30(41)35-29-16(2)7-10-26(31)34-29)38(23)27(40)15-37-24-9-8-20(21-13-32-19(5)33-14-21)12-22(24)28(36-37)18(4)39/h6-10,12-14,17,23,25H,1,11,15H2,2-5H3,(H,34,35,41)/t17-,23+,25-/m0/s1.

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

(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 616.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174371598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).