(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

IUPAC(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
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)C5CCN(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=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-
InChIKeyZZPSLZZFUWCXLO-FMCGGJTJSA-N
MW513.59 g/mol
LogP5.02
Rot. Bonds4

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 CID58391478
Molecular FormulaC26H26F3N5OS
Molecular Weight513.59 g/mol
Exact Mass513.18
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
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)C5CCN(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=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-
InChIKeyZZPSLZZFUWCXLO-FMCGGJTJSA-N
XLogP5.02
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).