tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid

C96H104BBrCl2N16O14 — CID 160896314

About tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid

tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid (PubChem CID 160896314) has the molecular formula C96H104BBrCl2N16O14 and a molecular weight of 1867.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid
• PubChem CID: 160896314
• Molecular Formula: C96H104BBrCl2N16O14
• Molecular Weight: 1867.61 g/mol
• Exact Mass: 1864.66
• IUPAC Name: tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid
• SMILES: C.C#CC[C@@H](COc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(-c2ccc3n[nH]c(C)c3c2)c1)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(Br)c1)NC(=O)OC(C)(C)C.C#CC[C@H](N)COc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1.Cc1[nH]nc2ccc(B(O)O)cc12
• InChI: InChI=1S/C27H28N4O4.C23H25ClN4O3.C22H20N4O2.C15H18BrClN2O3.C8H9BN2O2.CH4/c1-6-7-20(29-26(32)35-27(3,4)5)16-34-21-13-23(25(28-14-21)19-10-11-33-15-19)18-8-9-24-22(12-18)17(2)30-31-24;1-6-7-16(26-22(29)31-23(3,4)5)13-30-17-11-19(21(24)25-12-17)15-8-9-20-18(10-15)14(2)27-28-20;1-3-4-17(23)13-28-18-10-20(22(24-11-18)16-7-8-27-12-16)15-5-6-21-19(9-15)14(2)25-26-21;1-5-6-10(19-14(20)22-15(2,3)4)9-21-11-7-12(16)13(17)18-8-11;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;/h1,8-15,20H,7,16H2,2-5H3,(H,29,32)(H,30,31);1,8-12,16H,7,13H2,2-5H3,(H,26,29)(H,27,28);1,5-12,17H,4,13,23H2,2H3,(H,25,26);1,7-8,10H,6,9H2,2-4H3,(H,19,20);2-4,12-13H,1H3,(H,10,11);1H4/t20-;16-;17-;10-;;/m0000../s1
• InChIKey: SOXOBGWIWZOWTA-MHMLQEBKSA-N
• XLogP: 18.27
• TPSA: 410.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.61
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid?

The IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid (CID 160896314) is tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid?

The canonical SMILES for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid is C.C#CC[C@@H](COc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(-c2ccc3n[nH]c(C)c3c2)c1)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(Br)c1)NC(=O)OC(C)(C)C.C#CC[C@H](N)COc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1.Cc1[nH]nc2ccc(B(O)O)cc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid?

The InChIKey is SOXOBGWIWZOWTA-MHMLQEBKSA-N. The full InChI is InChI=1S/C27H28N4O4.C23H25ClN4O3.C22H20N4O2.C15H18BrClN2O3.C8H9BN2O2.CH4/c1-6-7-20(29-26(32)35-27(3,4)5)16-34-21-13-23(25(28-14-21)19-10-11-33-15-19)18-8-9-24-22(12-18)17(2)30-31-24;1-6-7-16(26-22(29)31-23(3,4)5)13-30-17-11-19(21(24)25-12-17)15-8-9-20-18(10-15)14(2)27-28-20;1-3-4-17(23)13-28-18-10-20(22(24-11-18)16-7-8-27-12-16)15-5-6-21-19(9-15)14(2)25-26-21;1-5-6-10(19-14(20)22-15(2,3)4)9-21-11-7-12(16)13(17)18-8-11;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;/h1,8-15,20H,7,16H2,2-5H3,(H,29,32)(H,30,31);1,8-12,16H,7,13H2,2-5H3,(H,26,29)(H,27,28);1,5-12,17H,4,13,23H2,2H3,(H,25,26);1,7-8,10H,6,9H2,2-4H3,(H,19,20);2-4,12-13H,1H3,(H,10,11);1H4/t20-;16-;17-;10-;;/m0000../s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid?

tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid has a molecular weight of 1867.61 g/mol, XLogP of 18.27, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-yl]carbamate;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]pent-4-yn-2-amine;methane;(3-methyl-2H-indazol-5-yl)boronic acid is sourced from PubChem (CID 160896314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).