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

C43H41Cl2F4N14O4+ — CID 153329052

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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (PubChem CID 153329052) has the molecular formula C43H41Cl2F4N14O4+ and a molecular weight of 964.79 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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
• PubChem CID: 153329052
• Molecular Formula: C43H41Cl2F4N14O4+
• Molecular Weight: 964.79 g/mol
• Exact Mass: 963.27
• 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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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)cc5F)cc4c3Cl)n(C)n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C43H40Cl2F4N14O4/c1-21(2)51-35(64)19-66-24-7-8-25(28(15-24)43(47,48)49)40-56-42(62(5)60-40)54-33-12-10-31-27(38(33)45)18-63(58-31)17-22(3)52-36(65)20-67-34-13-6-23(14-29(34)46)39-55-41(61(4)59-39)53-32-11-9-30-26(37(32)44)16-50-57-30/h6-16,18,21-22H,17,19-20H2,1-5H3,(H5,50,51,52,53,54,55,56,57,59,60,64,65)/p+1
• InChIKey: PQDCQERNGGZMNR-UHFFFAOYSA-O
• XLogP: 7.36
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.79
LogP ≤ 5	7.36
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-[[4-chloro-2-[2-[[2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (CID 153329052) 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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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)cc5F)cc4c3Cl)n(C)n2)c(C(F)(F)F)c1.

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

The InChIKey is PQDCQERNGGZMNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40Cl2F4N14O4/c1-21(2)51-35(64)19-66-24-7-8-25(28(15-24)43(47,48)49)40-56-42(62(5)60-40)54-33-12-10-31-27(38(33)45)18-63(58-31)17-22(3)52-36(65)20-67-34-13-6-23(14-29(34)46)39-55-41(61(4)59-39)53-32-11-9-30-26(37(32)44)16-50-57-30/h6-16,18,21-22H,17,19-20H2,1-5H3,(H5,50,51,52,53,54,55,56,57,59,60,64,65)/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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide has a molecular weight of 964.79 g/mol, XLogP of 7.36, 16 rotatable bonds, 6 hydrogen bond donors, and 13 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-fluorophenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 153329052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).