(5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C26H26F3N5OS — CID 58391478

About (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58391478) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58391478
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)C5CCN(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N5OS/c1-16-4-6-18(21(10-16)26(27,28)29)14-34-22-7-5-17(11-19(22)13-30-34)12-23-24(35)31-25(36-23)33(3)20-8-9-32(2)15-20/h4-7,10-13,20H,8-9,14-15H2,1-3H3/b23-12-
• InChIKey: ZZPSLZZFUWCXLO-FMCGGJTJSA-N
• XLogP: 5.02
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58391478) is (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)C5CCN(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is ZZPSLZZFUWCXLO-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-16-4-6-18(21(10-16)26(27,28)29)14-34-22-7-5-17(11-19(22)13-30-34)12-23-24(35)31-25(36-23)33(3)20-8-9-32(2)15-20/h4-7,10-13,20H,8-9,14-15H2,1-3H3/b23-12-.

What are the key properties of (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 513.59 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58391478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).