2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C54H49Br2ClF2N14O9 — CID 161155089

About 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 161155089) has the molecular formula C54H49Br2ClF2N14O9 and a molecular weight of 1271.33 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
• PubChem CID: 161155089
• Molecular Formula: C54H49Br2ClF2N14O9
• Molecular Weight: 1271.33 g/mol
• Exact Mass: 1268.18
• IUPAC Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1
• InChI: InChI=1S/C27H23BrFN7O4.C16H14N4O4.C11H11BrFN3O.ClH/c1-13-10-30-27(31-11-13)40-16-3-5-19-17(9-16)24(14(2)37)34-35(19)12-23(38)36-20-7-15(20)8-21(36)26(39)33-22-6-4-18(29)25(28)32-22;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;12-10-6(13)1-2-9(15-10)16-11(17)8-4-5-3-7(5)14-8;/h3-6,9-11,15,20-21H,7-8,12H2,1-2H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);1-2,5,7-8,14H,3-4H2,(H,15,16,17);1H/t15-,20-,21+;;5-,7-,8+;/m1.1./s1
• InChIKey: NWIZZFMKTGVSBH-AZQONSGSSA-N
• XLogP: 8.36
• TPSA: 293.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.33
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 161155089) is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.

What is the InChIKey of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?

The InChIKey is NWIZZFMKTGVSBH-AZQONSGSSA-N. The full InChI is InChI=1S/C27H23BrFN7O4.C16H14N4O4.C11H11BrFN3O.ClH/c1-13-10-30-27(31-11-13)40-16-3-5-19-17(9-16)24(14(2)37)34-35(19)12-23(38)36-20-7-15(20)8-21(36)26(39)33-22-6-4-18(29)25(28)32-22;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;12-10-6(13)1-2-9(15-10)16-11(17)8-4-5-3-7(5)14-8;/h3-6,9-11,15,20-21H,7-8,12H2,1-2H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);1-2,5,7-8,14H,3-4H2,(H,15,16,17);1H/t15-,20-,21+;;5-,7-,8+;/m1.1./s1.

What are the key properties of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 1271.33 g/mol, XLogP of 8.36, 14 rotatable bonds, 4 hydrogen bond donors, and 19 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;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 161155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).