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

C27H24ClF3N6OS — CID 67240389

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

1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (PubChem CID 67240389) has the molecular formula C27H24ClF3N6OS and a molecular weight of 573.04 g/mol. Its IUPAC name is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• PubChem CID: 67240389
• Molecular Formula: C27H24ClF3N6OS
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• SMILES: CN1CCN(C2=NC(=O)C(=Cc3ccc4c(c3)c(C#N)nn4Cc3ccc(Cl)cc3C(F)(F)F)S2)CC1(C)C
• InChI: InChI=1S/C27H24ClF3N6OS/c1-26(2)15-36(9-8-35(26)3)25-33-24(38)23(39-25)11-16-4-7-22-19(10-16)21(13-32)34-37(22)14-17-5-6-18(28)12-20(17)27(29,30)31/h4-7,10-12H,8-9,14-15H2,1-3H3
• InChIKey: BVRJUCNTZQXUQB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	5.62
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-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The IUPAC name of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (CID 67240389) is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile.

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

The canonical SMILES for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is CN1CCN(C2=NC(=O)C(=Cc3ccc4c(c3)c(C#N)nn4Cc3ccc(Cl)cc3C(F)(F)F)S2)CC1(C)C.

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

The InChIKey is BVRJUCNTZQXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6OS/c1-26(2)15-36(9-8-35(26)3)25-33-24(38)23(39-25)11-16-4-7-22-19(10-16)21(13-32)34-37(22)14-17-5-6-18(28)12-20(17)27(29,30)31/h4-7,10-12H,8-9,14-15H2,1-3H3.

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

1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile has a molecular weight of 573.04 g/mol, XLogP of 5.62, 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-[[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is sourced from PubChem (CID 67240389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).