(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-fluoropyrrolidine-2-carboxamide

C27H25BrF2N8O3 — CID 137462261

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-fluoropyrrolidine-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-fluoropyrrolidine-2-carboxamide (PubChem CID 137462261) has the molecular formula C27H25BrF2N8O3 and a molecular weight of 627.45 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-fluoropyrrolidine-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-fluoropyrrolidine-2-carboxamide
• PubChem CID: 137462261
• Molecular Formula: C27H25BrF2N8O3
• Molecular Weight: 627.45 g/mol
• Exact Mass: 626.12
• 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-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)nc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H25BrF2N8O3/c1-12-5-19(30)25(28)34-26(12)35-27(41)21-6-17(29)10-37(21)22(40)11-38-24-13(2)33-20(16-8-31-15(4)32-9-16)7-18(24)23(36-38)14(3)39/h5,7-9,17,21H,6,10-11H2,1-4H3,(H,34,35,41)/t17-,21+/m1/s1
• InChIKey: OJBMKVIHVWUKDV-UTKZUKDTSA-N
• XLogP: 3.89
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	3.89
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-fluoropyrrolidine-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-fluoropyrrolidine-2-carboxamide (CID 137462261) 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-fluoropyrrolidine-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-fluoropyrrolidine-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-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)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-fluoropyrrolidine-2-carboxamide?

The InChIKey is OJBMKVIHVWUKDV-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H25BrF2N8O3/c1-12-5-19(30)25(28)34-26(12)35-27(41)21-6-17(29)10-37(21)22(40)11-38-24-13(2)33-20(16-8-31-15(4)32-9-16)7-18(24)23(36-38)14(3)39/h5,7-9,17,21H,6,10-11H2,1-4H3,(H,34,35,41)/t17-,21+/m1/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-fluoropyrrolidine-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-fluoropyrrolidine-2-carboxamide has a molecular weight of 627.45 g/mol, XLogP of 3.89, 6 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-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137462261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).