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

C28H27F3N6OS — CID 163655597

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

1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (PubChem CID 163655597) has the molecular formula C28H27F3N6OS and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• PubChem CID: 163655597
• Molecular Formula: C28H27F3N6OS
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
• SMILES: Cc1ccc(Cn2nc(C#N)c3cc(/C=C4\SC(N5CCN(C)C(C)(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N6OS/c1-17-5-7-19(21(11-17)28(29,30)31)15-37-23-8-6-18(12-20(23)22(14-32)34-37)13-24-25(38)33-26(39-24)36-10-9-35(4)27(2,3)16-36/h5-8,11-13H,9-10,15-16H2,1-4H3/b24-13-
• InChIKey: IPYGOAWZWJFBRO-CFRMEGHHSA-N
• XLogP: 5.28
• 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	552.63
LogP ≤ 5	5.28
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-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile (CID 163655597) is 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[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-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile?

The canonical SMILES for 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is Cc1ccc(Cn2nc(C#N)c3cc(/C=C4\SC(N5CCN(C)C(C)(C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is IPYGOAWZWJFBRO-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H27F3N6OS/c1-17-5-7-19(21(11-17)28(29,30)31)15-37-23-8-6-18(12-20(23)22(14-32)34-37)13-24-25(38)33-26(39-24)36-10-9-35(4)27(2,3)16-36/h5-8,11-13H,9-10,15-16H2,1-4H3/b24-13-.

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

1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile has a molecular weight of 552.63 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[(Z)-[4-oxo-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile is sourced from PubChem (CID 163655597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).