zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide

C107H96F3IN16O13Zn — CID 158677430

About zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide

zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide (PubChem CID 158677430) has the molecular formula C107H96F3IN16O13Zn and a molecular weight of 2063.33 g/mol. Its IUPAC name is zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide.

Molecular Properties

• Compound Name: zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide
• PubChem CID: 158677430
• Molecular Formula: C107H96F3IN16O13Zn
• Molecular Weight: 2063.33 g/mol
• Exact Mass: 2060.56
• IUPAC Name: zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide
• SMILES: COc1ccc(Cn2nc(C#N)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.COc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.N#Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.O=CC(F)(F)F.[C-]#N.[C-]#N.[Zn+2]
• InChI: InChI=1S/C39H37N5O5.C38H37IN4O5.C26H21N5O2.C2HF3O.2CN.Zn/c1-39(2,3)49-38(45)42-30(18-26-8-6-5-7-9-26)25-48-32-20-33(37(41-22-32)29-16-17-47-24-29)28-12-15-36-34(19-28)35(21-40)43-44(36)23-27-10-13-31(46-4)14-11-27;1-38(2,3)48-37(44)41-29(18-25-8-6-5-7-9-25)24-47-31-20-32(35(40-21-31)28-16-17-46-23-28)27-12-15-34-33(19-27)36(39)42-43(34)22-26-10-13-30(45-4)14-11-26;27-13-25-23-11-18(6-7-24(23)30-31-25)22-12-21(14-29-26(22)19-8-9-32-15-19)33-16-20(28)10-17-4-2-1-3-5-17;3-2(4,5)1-6;2*1-2;/h5-17,19-20,22,24,30H,18,23,25H2,1-4H3,(H,42,45);5-17,19-21,23,29H,18,22,24H2,1-4H3,(H,41,44);1-9,11-12,14-15,20H,10,16,28H2,(H,30,31);1H;;;/q;;;;2*-1;+2/t30-;29-;20-;;;;/m000..../s1
• InChIKey: ICGQIWJXCPRNQW-PZHQZOIGSA-N
• XLogP: 21.98
• TPSA: 403.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.33
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide?

The IUPAC name of zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide (CID 158677430) is zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide.

What is the SMILES notation for zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide?

The canonical SMILES for zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide is COc1ccc(Cn2nc(C#N)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.COc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.N#Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.O=CC(F)(F)F.[C-]#N.[C-]#N.[Zn+2].

What is the InChIKey of zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide?

The InChIKey is ICGQIWJXCPRNQW-PZHQZOIGSA-N. The full InChI is InChI=1S/C39H37N5O5.C38H37IN4O5.C26H21N5O2.C2HF3O.2CN.Zn/c1-39(2,3)49-38(45)42-30(18-26-8-6-5-7-9-26)25-48-32-20-33(37(41-22-32)29-16-17-47-24-29)28-12-15-36-34(19-28)35(21-40)43-44(36)23-27-10-13-31(46-4)14-11-27;1-38(2,3)48-37(44)41-29(18-25-8-6-5-7-9-25)24-47-31-20-32(35(40-21-31)28-16-17-46-23-28)27-12-15-34-33(19-27)36(39)42-43(34)22-26-10-13-30(45-4)14-11-26;27-13-25-23-11-18(6-7-24(23)30-31-25)22-12-21(14-29-26(22)19-8-9-32-15-19)33-16-20(28)10-17-4-2-1-3-5-17;3-2(4,5)1-6;2*1-2;/h5-17,19-20,22,24,30H,18,23,25H2,1-4H3,(H,42,45);5-17,19-21,23,29H,18,22,24H2,1-4H3,(H,41,44);1-9,11-12,14-15,20H,10,16,28H2,(H,30,31);1H;;;/q;;;;2*-1;+2/t30-;29-;20-;;;;/m000..../s1.

What are the key properties of zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide?

zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide has a molecular weight of 2063.33 g/mol, XLogP of 21.98, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-(furan-3-yl)-3-pyridinyl]-1H-indazole-3-carbonitrile;tert-butyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;dicyanide is sourced from PubChem (CID 158677430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).