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

C26H24BrFN8O3 — CID 126643237

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

(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643237) has the molecular formula C26H24BrFN8O3 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643237
• Molecular Formula: C26H24BrFN8O3
• Molecular Weight: 595.43 g/mol
• Exact Mass: 594.11
• IUPAC Name: (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H24BrFN8O3/c1-13(37)24-17-8-15(16-9-30-14(2)31-10-16)6-7-19(17)36(34-24)12-22(38)35-11-18(28)23(29)25(35)26(39)33-21-5-3-4-20(27)32-21/h3-10,18,23,25H,11-12,29H2,1-2H3,(H,32,33,39)/t18-,23+,25-/m0/s1
• InChIKey: LUUVBLWJMDXOST-UODBTFMRSA-N
• XLogP: 2.68
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
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,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643237) is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is LUUVBLWJMDXOST-UODBTFMRSA-N. The full InChI is InChI=1S/C26H24BrFN8O3/c1-13(37)24-17-8-15(16-9-30-14(2)31-10-16)6-7-19(17)36(34-24)12-22(38)35-11-18(28)23(29)25(35)26(39)33-21-5-3-4-20(27)32-21/h3-10,18,23,25H,11-12,29H2,1-2H3,(H,32,33,39)/t18-,23+,25-/m0/s1.

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

(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-amino-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).