(3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide

C36H40F5N5O5S — CID 118637183

About (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide

(3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide (PubChem CID 118637183) has the molecular formula C36H40F5N5O5S and a molecular weight of 749.80 g/mol. Its IUPAC name is (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide
• PubChem CID: 118637183
• Molecular Formula: C36H40F5N5O5S
• Molecular Weight: 749.80 g/mol
• Exact Mass: 749.27
• IUPAC Name: (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide
• SMILES: CSc1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@H](C(C)(C)C)N(C)N(Cc3ccc(OCCN4CCOCC4)c(F)c3F)C2=O)cn1
• InChI: InChI=1S/C36H40F5N5O5S/c1-35(2,3)32-31(47)28(33(48)43-25-9-8-23(36(39,40)41)18-24(25)21-7-11-27(52-5)42-19-21)34(49)46(44(32)4)20-22-6-10-26(30(38)29(22)37)51-17-14-45-12-15-50-16-13-45/h6-11,18-19,32,47H,12-17,20H2,1-5H3,(H,43,48)/t32-/m1/s1
• InChIKey: JAEQAJKNEGZFKL-JGCGQSQUSA-N
• XLogP: 6.53
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide?

The IUPAC name of (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide (CID 118637183) is (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide.

What is the SMILES notation for (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide?

The canonical SMILES for (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide is CSc1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@H](C(C)(C)C)N(C)N(Cc3ccc(OCCN4CCOCC4)c(F)c3F)C2=O)cn1.

What is the InChIKey of (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide?

The InChIKey is JAEQAJKNEGZFKL-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H40F5N5O5S/c1-35(2,3)32-31(47)28(33(48)43-25-9-8-23(36(39,40)41)18-24(25)21-7-11-27(52-5)42-19-21)34(49)46(44(32)4)20-22-6-10-26(30(38)29(22)37)51-17-14-45-12-15-50-16-13-45/h6-11,18-19,32,47H,12-17,20H2,1-5H3,(H,43,48)/t32-/m1/s1.

What are the key properties of (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide?

(3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide has a molecular weight of 749.80 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-tert-butyl-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-N-[2-(6-methylsulfanyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-6-oxo-3H-pyridazine-5-carboxamide is sourced from PubChem (CID 118637183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).