4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide

C51H46ClFN11O5S+ — CID 137100736

About 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide

4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide (PubChem CID 137100736) has the molecular formula C51H46ClFN11O5S+ and a molecular weight of 979.52 g/mol. Its IUPAC name is 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 137100736
• Molecular Formula: C51H46ClFN11O5S+
• Molecular Weight: 979.52 g/mol
• Exact Mass: 978.31
• IUPAC Name: 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2c[n+](N3C(=O)C(=Cc4[nH]c(C)c(C(=O)N5CCN(C)CC5)c4C)c4cc(S(=O)(=O)N(C)c5cccc(Cl)c5)ccc43)c3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
• InChI: InChI=1S/C51H45ClFN11O5S/c1-30-44(57-31(2)47(30)50(67)61-20-18-59(4)19-21-61)27-41-40-26-38(70(68,69)60(5)36-10-6-9-35(52)25-36)13-16-46(40)64(49(41)66)62-29-45(34-12-14-39(42(53)24-34)48(65)54-3)58-63-37(28-56-51(62)63)23-32-11-15-43-33(22-32)8-7-17-55-43/h6-17,22,24-29H,18-21,23H2,1-5H3,(H-,54,57,65,66,67)/p+1
• InChIKey: HMVDDIDIGFPVPZ-UHFFFAOYSA-O
• XLogP: 6.48
• TPSA: 173.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide (CID 137100736) is 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2c[n+](N3C(=O)C(=Cc4[nH]c(C)c(C(=O)N5CCN(C)CC5)c4C)c4cc(S(=O)(=O)N(C)c5cccc(Cl)c5)ccc43)c3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.

What is the InChIKey of 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is HMVDDIDIGFPVPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H45ClFN11O5S/c1-30-44(57-31(2)47(30)50(67)61-20-18-59(4)19-21-61)27-41-40-26-38(70(68,69)60(5)36-10-6-9-35(52)25-36)13-16-46(40)64(49(41)66)62-29-45(34-12-14-39(42(53)24-34)48(65)54-3)58-63-37(28-56-51(62)63)23-32-11-15-43-33(22-32)8-7-17-55-43/h6-17,22,24-29H,18-21,23H2,1-5H3,(H-,54,57,65,66,67)/p+1.

What are the key properties of 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide?

4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 979.52 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 137100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).