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

C28H27BrFN7O5 — CID 126622217

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

(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622217) has the molecular formula C28H27BrFN7O5 and a molecular weight of 640.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126622217
• Molecular Formula: C28H27BrFN7O5
• Molecular Weight: 640.47 g/mol
• Exact Mass: 639.12
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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)c2cc(OCCO)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H27BrFN7O5/c1-15(39)27-20-9-19(17-11-31-16(2)32-12-17)23(42-7-6-38)10-21(20)37(35-27)14-26(40)36-13-18(30)8-22(36)28(41)34-25-5-3-4-24(29)33-25/h3-5,9-12,18,22,38H,6-8,13-14H2,1-2H3,(H,33,34,41)/t18-,22+/m1/s1
• InChIKey: ONOJJWXFTQNDMR-GCJKJVERSA-N
• XLogP: 3.11
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622217) is (2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-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)c2cc(OCCO)c(-c3cnc(C)nc3)cc12.

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

The InChIKey is ONOJJWXFTQNDMR-GCJKJVERSA-N. The full InChI is InChI=1S/C28H27BrFN7O5/c1-15(39)27-20-9-19(17-11-31-16(2)32-12-17)23(42-7-6-38)10-21(20)37(35-27)14-26(40)36-13-18(30)8-22(36)28(41)34-25-5-3-4-24(29)33-25/h3-5,9-12,18,22,38H,6-8,13-14H2,1-2H3,(H,33,34,41)/t18-,22+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 640.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).