2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide

C42H42Cl2FN14O4+ — CID 153329098

About 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide

2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (PubChem CID 153329098) has the molecular formula C42H42Cl2FN14O4+ and a molecular weight of 896.80 g/mol. Its IUPAC name is 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
• PubChem CID: 153329098
• Molecular Formula: C42H42Cl2FN14O4+
• Molecular Weight: 896.80 g/mol
• Exact Mass: 895.29
• IUPAC Name: 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH][n+](CC(C)NC(=O)COc5ccc(-c6nc(Nc7ccc8[nH]ncc8c7Cl)n(C)n6)cc5Cl)cc4c3)n(C)n2)cc1F
• InChI: InChI=1S/C42H41Cl2FN14O4/c1-22(2)47-36(60)20-63-35-13-7-25(16-30(35)45)40-51-41(57(4)56-40)49-27-8-9-31-26(14-27)19-59(54-31)18-23(3)48-37(61)21-62-34-12-6-24(15-29(34)43)39-52-42(58(5)55-39)50-33-11-10-32-28(38(33)44)17-46-53-32/h6-17,19,22-23H,18,20-21H2,1-5H3,(H5,46,47,48,49,50,51,52,53,55,56,60,61)/p+1
• InChIKey: RPXJKXDKFQCLDD-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	896.80
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (CID 153329098) is 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH][n+](CC(C)NC(=O)COc5ccc(-c6nc(Nc7ccc8[nH]ncc8c7Cl)n(C)n6)cc5Cl)cc4c3)n(C)n2)cc1F.

What is the InChIKey of 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?

The InChIKey is RPXJKXDKFQCLDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H41Cl2FN14O4/c1-22(2)47-36(60)20-63-35-13-7-25(16-30(35)45)40-51-41(57(4)56-40)49-27-8-9-31-26(14-27)19-59(54-31)18-23(3)48-37(61)21-62-34-12-6-24(15-29(34)43)39-52-42(58(5)55-39)50-33-11-10-32-28(38(33)44)17-46-53-32/h6-17,19,22-23H,18,20-21H2,1-5H3,(H5,46,47,48,49,50,51,52,53,55,56,60,61)/p+1.

What are the key properties of 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?

2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide has a molecular weight of 896.80 g/mol, XLogP of 6.34, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 153329098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).