5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C40H40F3N10O6S3+ — CID 123542562

About 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123542562) has the molecular formula C40H40F3N10O6S3+ and a molecular weight of 910.02 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
• PubChem CID: 123542562
• Molecular Formula: C40H40F3N10O6S3+
• Molecular Weight: 910.02 g/mol
• Exact Mass: 909.22
• IUPAC Name: 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
• SMILES: Cc1nnc2sc(C(=O)N3CCC(NC(=O)c4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)sc21
• InChI: InChI=1S/C40H39F3N10O6S3/c1-20-21(2)50-53(19-28-22(3)48-49-37-30(28)32(45)34(60-37)38(56)51-15-13-24(17-51)46-35(54)23-7-5-4-6-8-23)39-29(20)31(44)33(61-39)36(55)47-25-14-16-52(18-25)62(57,58)27-11-9-26(10-12-27)59-40(41,42)43/h4-12,24-25H,13-19H2,1-3H3,(H5-,44,45,46,47,54,55,56)/p+1
• InChIKey: FKTNLYMLFUTSQK-UHFFFAOYSA-O
• XLogP: 4.46
• TPSA: 219.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.02
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
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 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The IUPAC name of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123542562) is 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

What is the SMILES notation for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The canonical SMILES for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)N3CCC(NC(=O)c4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)sc21.

What is the InChIKey of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The InChIKey is FKTNLYMLFUTSQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H39F3N10O6S3/c1-20-21(2)50-53(19-28-22(3)48-49-37-30(28)32(45)34(60-37)38(56)51-15-13-24(17-51)46-35(54)23-7-5-4-6-8-23)39-29(20)31(44)33(61-39)36(55)47-25-14-16-52(18-25)62(57,58)27-11-9-26(10-12-27)59-40(41,42)43/h4-12,24-25H,13-19H2,1-3H3,(H5-,44,45,46,47,54,55,56)/p+1.

What are the key properties of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 910.02 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123542562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).