5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

C44H40F4N10O5S3 — CID 123675241

About 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 123675241) has the molecular formula C44H40F4N10O5S3 and a molecular weight of 961.06 g/mol. Its IUPAC name is 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
• PubChem CID: 123675241
• Molecular Formula: C44H40F4N10O5S3
• Molecular Weight: 961.06 g/mol
• Exact Mass: 960.23
• IUPAC Name: 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
• SMILES: Cc1nnc2sc(C(=O)N3CC(F)(c4cc(-c5ccncc5)ccc4Nc4c(C(=O)NCc5ccc(S(=O)(=O)C(F)(F)F)cc5)sc5nnc(CN6CCOCC6)c(C)c45)C3)c(N)c2c1C
• InChI: InChI=1S/C44H40F4N10O5S3/c1-23-25(3)53-55-40-33(23)35(49)37(64-40)42(60)58-21-43(45,22-58)30-18-28(27-10-12-50-13-11-27)6-9-31(30)52-36-34-24(2)32(20-57-14-16-63-17-15-57)54-56-41(34)65-38(36)39(59)51-19-26-4-7-29(8-5-26)66(61,62)44(46,47)48/h4-13,18,52H,14-17,19-22,49H2,1-3H3,(H,51,59)
• InChIKey: BDBJYXBFFWDTJB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 198.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.06
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?

The IUPAC name of 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide (CID 123675241) is 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide.

What is the SMILES notation for 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?

The canonical SMILES for 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)N3CC(F)(c4cc(-c5ccncc5)ccc4Nc4c(C(=O)NCc5ccc(S(=O)(=O)C(F)(F)F)cc5)sc5nnc(CN6CCOCC6)c(C)c45)C3)c(N)c2c1C.

What is the InChIKey of 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?

The InChIKey is BDBJYXBFFWDTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F4N10O5S3/c1-23-25(3)53-55-40-33(23)35(49)37(64-40)42(60)58-21-43(45,22-58)30-18-28(27-10-12-50-13-11-27)6-9-31(30)52-36-34-24(2)32(20-57-14-16-63-17-15-57)54-56-41(34)65-38(36)39(59)51-19-26-4-7-29(8-5-26)66(61,62)44(46,47)48/h4-13,18,52H,14-17,19-22,49H2,1-3H3,(H,51,59).

What are the key properties of 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide?

5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 961.06 g/mol, XLogP of 7.39, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-3-fluoroazetidin-3-yl]-4-pyridin-4-ylanilino]-4-methyl-3-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 123675241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).