2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C54H53Br2ClF2N14O11 — CID 158800016

About 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158800016) has the molecular formula C54H53Br2ClF2N14O11 and a molecular weight of 1307.36 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 158800016
• Molecular Formula: C54H53Br2ClF2N14O11
• Molecular Weight: 1307.36 g/mol
• Exact Mass: 1304.20
• IUPAC Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(Oc4ncc(C)cn4)ccc32)c1.Cl
• InChI: InChI=1S/C27H25BrFN7O5.C16H14N4O4.C11H13BrFN3O2.ClH/c1-14-10-30-27(31-11-14)41-17-4-5-20-19(7-17)25(15(2)37)34-36(20)13-24(38)35-12-16(29)6-21(35)26(39)33-23-9-18(40-3)8-22(28)32-23;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;1-18-7-3-9(12)15-10(4-7)16-11(17)8-2-6(13)5-14-8;/h4-5,7-11,16,21H,6,12-13H2,1-3H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);3-4,6,8,14H,2,5H2,1H3,(H,15,16,17);1H/t16-,21+;;6-,8+;/m1.1./s1
• InChIKey: ZXXAKGPBFFYUBR-ZEYHLRNUSA-N
• XLogP: 8.00
• TPSA: 311.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.36
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 158800016) is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(Oc4ncc(C)cn4)ccc32)c1.Cl.

What is the InChIKey of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is ZXXAKGPBFFYUBR-ZEYHLRNUSA-N. The full InChI is InChI=1S/C27H25BrFN7O5.C16H14N4O4.C11H13BrFN3O2.ClH/c1-14-10-30-27(31-11-14)41-17-4-5-20-19(7-17)25(15(2)37)34-36(20)13-24(38)35-12-16(29)6-21(35)26(39)33-23-9-18(40-3)8-22(28)32-23;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;1-18-7-3-9(12)15-10(4-7)16-11(17)8-2-6(13)5-14-8;/h4-5,7-11,16,21H,6,12-13H2,1-3H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);3-4,6,8,14H,2,5H2,1H3,(H,15,16,17);1H/t16-,21+;;6-,8+;/m1.1./s1.

What are the key properties of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1307.36 g/mol, XLogP of 8.00, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158800016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).