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

C28H24BrFN8O3 — CID 126623246

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

(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623246) has the molecular formula C28H24BrFN8O3 and a molecular weight of 619.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-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-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623246
• Molecular Formula: C28H24BrFN8O3
• Molecular Weight: 619.46 g/mol
• Exact Mass: 618.11
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-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(-c3cnc4c(c3)ncn4C)cc12
• InChI: InChI=1S/C28H24BrFN8O3/c1-15(39)26-19-8-16(17-9-20-27(31-11-17)36(2)14-32-20)6-7-21(19)38(35-26)13-25(40)37-12-18(30)10-22(37)28(41)34-24-5-3-4-23(29)33-24/h3-9,11,14,18,22H,10,12-13H2,1-2H3,(H,33,34,41)/t18-,22+/m1/s1
• InChIKey: XRFJXPLYROXRQV-GCJKJVERSA-N
• XLogP: 3.92
• TPSA: 127.90 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	619.46
LogP ≤ 5	3.92
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-5-(3-methylimidazo[4,5-b]pyridin-6-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-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623246) is (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-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-(3-methylimidazo[4,5-b]pyridin-6-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-(3-methylimidazo[4,5-b]pyridin-6-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(-c3cnc4c(c3)ncn4C)cc12.

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

The InChIKey is XRFJXPLYROXRQV-GCJKJVERSA-N. The full InChI is InChI=1S/C28H24BrFN8O3/c1-15(39)26-19-8-16(17-9-20-27(31-11-17)36(2)14-32-20)6-7-21(19)38(35-26)13-25(40)37-12-18(30)10-22(37)28(41)34-24-5-3-4-23(29)33-24/h3-9,11,14,18,22H,10,12-13H2,1-2H3,(H,33,34,41)/t18-,22+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 619.46 g/mol, XLogP of 3.92, 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-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).