1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile

C25H20ClF3N6OS — CID 67240328

About 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile

1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (PubChem CID 67240328) has the molecular formula C25H20ClF3N6OS and a molecular weight of 544.99 g/mol. Its IUPAC name is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• PubChem CID: 67240328
• Molecular Formula: C25H20ClF3N6OS
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.11
• IUPAC Name: 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• SMILES: CN1CCN(C2=NC(=O)/C(=C\c3ccc4c(c3)c(C#N)nn4Cc3ccc(Cl)cc3C(F)(F)F)S2)CC1
• InChI: InChI=1S/C25H20ClF3N6OS/c1-33-6-8-34(9-7-33)24-31-23(36)22(37-24)11-15-2-5-21-18(10-15)20(13-30)32-35(21)14-16-3-4-17(26)12-19(16)25(27,28)29/h2-5,10-12H,6-9,14H2,1H3/b22-11+
• InChIKey: DXCNURNHXXKWTB-SSDVNMTOSA-N
• XLogP: 4.85
• TPSA: 77.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The IUPAC name of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (CID 67240328) is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile.

What is the SMILES notation for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The canonical SMILES for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is CN1CCN(C2=NC(=O)/C(=C\c3ccc4c(c3)c(C#N)nn4Cc3ccc(Cl)cc3C(F)(F)F)S2)CC1.

What is the InChIKey of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The InChIKey is DXCNURNHXXKWTB-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H20ClF3N6OS/c1-33-6-8-34(9-7-33)24-31-23(36)22(37-24)11-15-2-5-21-18(10-15)20(13-30)32-35(21)14-16-3-4-17(26)12-19(16)25(27,28)29/h2-5,10-12H,6-9,14H2,1H3/b22-11+.

What are the key properties of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile has a molecular weight of 544.99 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is sourced from PubChem (CID 67240328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).