5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C38H42F3N11O7S3 — CID 123236358

About 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 123236358) has the molecular formula C38H42F3N11O7S3 and a molecular weight of 918.02 g/mol. Its IUPAC name is 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
• PubChem CID: 123236358
• Molecular Formula: C38H42F3N11O7S3
• Molecular Weight: 918.02 g/mol
• Exact Mass: 917.24
• IUPAC Name: 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
• SMILES: Cc1nnc2sc(C(=O)NC3CCN(C(=O)N4CCOC(c5ccc(OC(F)(F)F)c(S(=O)(=O)N6CCC(NC(=O)c7sc8nnc(C)c(C)c8c7N)C6)c5)C4)C3)c(N)c2c1C
• InChI: InChI=1S/C38H42F3N11O7S3/c1-17-19(3)46-48-35-27(17)29(42)31(60-35)33(53)44-22-7-9-50(14-22)37(55)51-11-12-58-25(16-51)21-5-6-24(59-38(39,40)41)26(13-21)62(56,57)52-10-8-23(15-52)45-34(54)32-30(43)28-18(2)20(4)47-49-36(28)61-32/h5-6,13,22-23,25H,7-12,14-16,42-43H2,1-4H3,(H,44,53)(H,45,54)
• InChIKey: MABSEECEQUBTKK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 241.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?

The IUPAC name of 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 123236358) is 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

What is the SMILES notation for 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?

The canonical SMILES for 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CCN(C(=O)N4CCOC(c5ccc(OC(F)(F)F)c(S(=O)(=O)N6CCC(NC(=O)c7sc8nnc(C)c(C)c8c7N)C6)c5)C4)C3)c(N)c2c1C.

What is the InChIKey of 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?

The InChIKey is MABSEECEQUBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N11O7S3/c1-17-19(3)46-48-35-27(17)29(42)31(60-35)33(53)44-22-7-9-50(14-22)37(55)51-11-12-58-25(16-51)21-5-6-24(59-38(39,40)41)26(13-21)62(56,57)52-10-8-23(15-52)45-34(54)32-30(43)28-18(2)20(4)47-49-36(28)61-32/h5-6,13,22-23,25H,7-12,14-16,42-43H2,1-4H3,(H,44,53)(H,45,54).

What are the key properties of 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?

5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 918.02 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[1-[2-[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-4-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 123236358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).