(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

C28H26BrF3N8O3 — CID 135318296

About (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 135318296) has the molecular formula C28H26BrF3N8O3 and a molecular weight of 659.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 135318296
• Molecular Formula: C28H26BrF3N8O3
• Molecular Weight: 659.47 g/mol
• Exact Mass: 658.13
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@@](F)(CF)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)nc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H26BrF3N8O3/c1-13-5-19(31)25(29)36-26(13)37-27(43)21-7-28(32,11-30)12-39(21)22(42)10-40-24-14(2)35-20(17-8-33-16(4)34-9-17)6-18(24)23(38-40)15(3)41/h5-6,8-9,21H,7,10-12H2,1-4H3,(H,36,37,43)/t21-,28-/m0/s1
• InChIKey: KVZVPQIGIHOGLV-KMRXNPHXSA-N
• XLogP: 4.23
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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 (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (CID 135318296) is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@@](F)(CF)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)nc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is KVZVPQIGIHOGLV-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H26BrF3N8O3/c1-13-5-19(31)25(29)36-26(13)37-27(43)21-7-28(32,11-30)12-39(21)22(42)10-40-24-14(2)35-20(17-8-33-16(4)34-9-17)6-18(24)23(38-40)15(3)41/h5-6,8-9,21H,7,10-12H2,1-4H3,(H,36,37,43)/t21-,28-/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 659.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135318296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).