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

C44H41Cl2F3N15O4+ — CID 153328929

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

2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide (PubChem CID 153328929) has the molecular formula C44H41Cl2F3N15O4+ and a molecular weight of 971.81 g/mol. Its IUPAC name is 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide
• PubChem CID: 153328929
• Molecular Formula: C44H41Cl2F3N15O4+
• Molecular Weight: 971.81 g/mol
• Exact Mass: 970.28
• IUPAC Name: 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-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)cc5C(F)(F)F)cc4c3Cl)n(C)n2)cc1C#N
• InChI: InChI=1S/C44H40Cl2F3N15O4/c1-22(2)52-36(65)20-67-34-12-6-24(14-26(34)16-50)40-56-43(62(4)60-40)55-33-11-9-31-28(39(33)46)19-64(59-31)18-23(3)53-37(66)21-68-35-13-7-25(15-29(35)44(47,48)49)41-57-42(63(5)61-41)54-32-10-8-30-27(38(32)45)17-51-58-30/h6-15,17,19,22-23H,18,20-21H2,1-5H3,(H5,51,52,53,54,55,56,57,58,60,61,65,66)/p+1
• InChIKey: WYMRNCYIKPTTEK-UHFFFAOYSA-O
• XLogP: 7.09
• TPSA: 234.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	971.81
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide (CID 153328929) is 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide.

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

The canonical SMILES for 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-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)cc5C(F)(F)F)cc4c3Cl)n(C)n2)cc1C#N.

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

The InChIKey is WYMRNCYIKPTTEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H40Cl2F3N15O4/c1-22(2)52-36(65)20-67-34-12-6-24(14-26(34)16-50)40-56-43(62(4)60-40)55-33-11-9-31-28(39(33)46)19-64(59-31)18-23(3)53-37(66)21-68-35-13-7-25(15-29(35)44(47,48)49)41-57-42(63(5)61-41)54-32-10-8-30-27(38(32)45)17-51-58-30/h6-15,17,19,22-23H,18,20-21H2,1-5H3,(H5,51,52,53,54,55,56,57,58,60,61,65,66)/p+1.

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

2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide has a molecular weight of 971.81 g/mol, XLogP of 7.09, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyanophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 153328929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).