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

C26H22BrF2N7O3 — CID 126623009

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623009) has the molecular formula C26H22BrF2N7O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623009
• Molecular Formula: C26H22BrF2N7O3
• Molecular Weight: 598.41 g/mol
• Exact Mass: 597.09
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(F)ncc2Br)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H22BrF2N7O3/c1-13(37)25-18-5-15(16-8-30-14(2)31-9-16)3-4-21(18)36(34-25)12-24(38)35-11-17(28)6-22(35)26(39)33-20-7-23(29)32-10-19(20)27/h3-5,7-10,17,22H,6,11-12H2,1-2H3,(H,32,33,39)/t17-,22+/m1/s1
• InChIKey: YCQWWQWCJGTEFO-VGSWGCGISA-N
• XLogP: 3.88
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623009) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(F)ncc2Br)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is YCQWWQWCJGTEFO-VGSWGCGISA-N. The full InChI is InChI=1S/C26H22BrF2N7O3/c1-13(37)25-18-5-15(16-8-30-14(2)31-9-16)3-4-21(18)36(34-25)12-24(38)35-11-17(28)6-22(35)26(39)33-20-7-23(29)32-10-19(20)27/h3-5,7-10,17,22H,6,11-12H2,1-2H3,(H,32,33,39)/t17-,22+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 598.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(5-bromo-2-fluoro-4-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).