1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone

C29H24BrClFN7O3 — CID 148701386

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone (PubChem CID 148701386) has the molecular formula C29H24BrClFN7O3 and a molecular weight of 652.91 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone
• PubChem CID: 148701386
• Molecular Formula: C29H24BrClFN7O3
• Molecular Weight: 652.91 g/mol
• Exact Mass: 651.08
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
• InChI: InChI=1S/C29H24BrClFN7O3/c1-15-5-27-33-11-18(12-39(27)35-15)17-3-4-23-22(6-17)29(16(2)40)36-38(23)14-28(42)37-13-20(32)9-24(37)25(41)10-21-7-19(31)8-26(30)34-21/h3-8,11-12,20,24H,9-10,13-14H2,1-2H3/t20-,24+/m1/s1
• InChIKey: NVKWCTGFRKYBKM-YKSBVNFPSA-N
• XLogP: 4.82
• TPSA: 115.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone (CID 148701386) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone?

The InChIKey is NVKWCTGFRKYBKM-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H24BrClFN7O3/c1-15-5-27-33-11-18(12-39(27)35-15)17-3-4-23-22(6-17)29(16(2)40)36-38(23)14-28(42)37-13-20(32)9-24(37)25(41)10-21-7-19(31)8-26(30)34-21/h3-8,11-12,20,24H,9-10,13-14H2,1-2H3/t20-,24+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone has a molecular weight of 652.91 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-4-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 148701386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).