2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C91H106Br5N15O16 — CID 162089576

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 162089576) has the molecular formula C91H106Br5N15O16 and a molecular weight of 2065.46 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 162089576
• Molecular Formula: C91H106Br5N15O16
• Molecular Weight: 2065.46 g/mol
• Exact Mass: 2059.39
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: C=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N[C@@H]1C2.C=CCOC[C@@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=Cc1ccc(Br)nc1N.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Nc1nc(Br)ccc1C=O.Nc1nc(Br)ccc1CO
• InChI: InChI=1S/C23H29BrN2O4.C18H21BrN2O2.C16H14N4O3.C15H23NO5.C7H7BrN2.C6H7BrN2O.C6H5BrN2O/c1-6-10-29-14-23-12-17(26(19(23)13-23)21(28)30-22(3,4)5)18(27)11-16-15(7-2)8-9-20(24)25-16;1-3-7-23-11-18-9-14(20-16(18)10-18)15(22)8-13-12(4-2)5-6-17(19)21-13;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-6-20-9-15-7-10(12(17)18)16(11(15)8-15)13(19)21-14(2,3)4;1-2-5-3-4-6(8)10-7(5)9;2*7-5-2-1-4(3-10)6(8)9-5/h6-9,17,19H,1-2,10-14H2,3-5H3;3-6,14,16,20H,1-2,7-11H2;3-7H,8H2,1-2H3,(H,22,23);5,10-11H,1,6-9H2,2-4H3,(H,17,18);2-4H,1H2,(H2,9,10);1-2,10H,3H2,(H2,8,9);1-3H,(H2,8,9)/t17-,19+,23-;14-,16+,18-;;10-,11+,15-;;;/m00.0.../s1
• InChIKey: ZDKPDLCWFGDZNQ-XBSBCSPVSA-N
• XLogP: 15.85
• TPSA: 448.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2065.46
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 162089576) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N[C@@H]1C2.C=CCOC[C@@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=Cc1ccc(Br)nc1N.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Nc1nc(Br)ccc1C=O.Nc1nc(Br)ccc1CO.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is ZDKPDLCWFGDZNQ-XBSBCSPVSA-N. The full InChI is InChI=1S/C23H29BrN2O4.C18H21BrN2O2.C16H14N4O3.C15H23NO5.C7H7BrN2.C6H7BrN2O.C6H5BrN2O/c1-6-10-29-14-23-12-17(26(19(23)13-23)21(28)30-22(3,4)5)18(27)11-16-15(7-2)8-9-20(24)25-16;1-3-7-23-11-18-9-14(20-16(18)10-18)15(22)8-13-12(4-2)5-6-17(19)21-13;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-6-20-9-15-7-10(12(17)18)16(11(15)8-15)13(19)21-14(2,3)4;1-2-5-3-4-6(8)10-7(5)9;2*7-5-2-1-4(3-10)6(8)9-5/h6-9,17,19H,1-2,10-14H2,3-5H3;3-6,14,16,20H,1-2,7-11H2;3-7H,8H2,1-2H3,(H,22,23);5,10-11H,1,6-9H2,2-4H3,(H,17,18);2-4H,1H2,(H2,9,10);1-2,10H,3H2,(H2,8,9);1-3H,(H2,8,9)/t17-,19+,23-;14-,16+,18-;;10-,11+,15-;;;/m00.0.../s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 2065.46 g/mol, XLogP of 15.85, 28 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-amino-6-bromopyridine-3-carbaldehyde;(2-amino-6-bromo-3-pyridinyl)methanol;6-bromo-3-ethenylpyridin-2-amine;2-(6-bromo-3-ethenyl-2-pyridinyl)-1-[(1R,3S,5S)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 162089576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).