(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C30H24BrFN8O4 — CID 126643090

About (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643090) has the molecular formula C30H24BrFN8O4 and a molecular weight of 659.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643090
• Molecular Formula: C30H24BrFN8O4
• Molecular Weight: 659.48 g/mol
• Exact Mass: 658.11
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(Oc4ccncc4)nc3)cc12
• InChI: InChI=1S/C30H24BrFN8O4/c1-17(41)28-22-11-18(19-13-34-30(35-14-19)44-21-7-9-33-10-8-21)5-6-23(22)40(38-28)16-27(42)39-15-20(32)12-24(39)29(43)37-26-4-2-3-25(31)36-26/h2-11,13-14,20,24H,12,15-16H2,1H3,(H,36,37,43)/t20-,24+/m1/s1
• InChIKey: WUHWQUXTLVXABW-YKSBVNFPSA-N
• XLogP: 4.62
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643090) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(Oc4ccncc4)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is WUHWQUXTLVXABW-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H24BrFN8O4/c1-17(41)28-22-11-18(19-13-34-30(35-14-19)44-21-7-9-33-10-8-21)5-6-23(22)40(38-28)16-27(42)39-15-20(32)12-24(39)29(43)37-26-4-2-3-25(31)36-26/h2-11,13-14,20,24H,12,15-16H2,1H3,(H,36,37,43)/t20-,24+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 659.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-4-yloxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).