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

C26H22BrFN10O3 — CID 126643156

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

(2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide (PubChem CID 126643156) has the molecular formula C26H22BrFN10O3 and a molecular weight of 621.43 g/mol. Its IUPAC name is (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643156
• Molecular Formula: C26H22BrFN10O3
• Molecular Weight: 621.43 g/mol
• Exact Mass: 620.10
• IUPAC Name: (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@@H](N=[N+]=[N-])[C@H](F)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H22BrFN10O3/c1-13(39)24-17-8-15(16-9-30-14(2)31-10-16)6-7-19(17)38(35-24)12-22(40)37-11-18(34-36-29)23(28)25(37)26(41)33-21-5-3-4-20(27)32-21/h3-10,18,23,25H,11-12H2,1-2H3,(H,32,33,41)/t18-,23+,25+/m1/s1
• InChIKey: GIRDUGHHOBKXFI-DPQOWFAMSA-N
• XLogP: 4.03
• TPSA: 171.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide (CID 126643156) is (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide.

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

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

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

The InChIKey is GIRDUGHHOBKXFI-DPQOWFAMSA-N. The full InChI is InChI=1S/C26H22BrFN10O3/c1-13(39)24-17-8-15(16-9-30-14(2)31-10-16)6-7-19(17)38(35-24)12-22(40)37-11-18(34-36-29)23(28)25(37)26(41)33-21-5-3-4-20(27)32-21/h3-10,18,23,25H,11-12H2,1-2H3,(H,32,33,41)/t18-,23+,25+/m1/s1.

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

(2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide has a molecular weight of 621.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).