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

C30H29BrFN7O3 — CID 167212729

About (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 167212729) has the molecular formula C30H29BrFN7O3 and a molecular weight of 634.51 g/mol. Its IUPAC name is (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 167212729
• Molecular Formula: C30H29BrFN7O3
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.15
• IUPAC Name: (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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)c2c(F)c(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C30H29BrFN7O3/c1-6-21-16(3)11-23(30(42)36-29-15(2)7-10-24(31)35-29)39(21)25(41)14-38-22-9-8-20(19-12-33-18(5)34-13-19)27(32)26(22)28(37-38)17(4)40/h6-10,12-13,16,21,23H,1,11,14H2,2-5H3,(H,35,36,42)/t16-,21+,23-/m0/s1
• InChIKey: OYAYUBHZBWBZGV-YTJPUZGESA-N
• XLogP: 5.04
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	5.04
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-4-fluoro-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-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide (CID 167212729) is (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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-4-fluoro-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-4-fluoro-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)c2c(F)c(-c3cnc(C)nc3)ccc21.

What is the InChIKey of (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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 OYAYUBHZBWBZGV-YTJPUZGESA-N. The full InChI is InChI=1S/C30H29BrFN7O3/c1-6-21-16(3)11-23(30(42)36-29-15(2)7-10-24(31)35-29)39(21)25(41)14-38-22-9-8-20(19-12-33-18(5)34-13-19)27(32)26(22)28(37-38)17(4)40/h6-10,12-13,16,21,23H,1,11,14H2,2-5H3,(H,35,36,42)/t16-,21+,23-/m0/s1.

What are the key properties of (2S,4S,5R)-1-[2-[3-acetyl-4-fluoro-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-4-fluoro-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 634.51 g/mol, XLogP of 5.04, 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-4-fluoro-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 167212729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).