[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate

C28H27F3N6O4S — CID 138644275

About [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate

[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate (PubChem CID 138644275) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
• PubChem CID: 138644275
• Molecular Formula: C28H27F3N6O4S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.18
• IUPAC Name: [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
• SMILES: CC1CN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(=O)NC(OC(=O)C(F)(F)F)c5cccs5)cc34)cc2)CC(C)N1
• InChI: InChI=1S/C28H27F3N6O4S/c1-15-13-37(14-16(2)32-15)19-8-5-17(6-9-19)24(38)33-23-20-12-18(7-10-21(20)35-36-23)25(39)34-26(22-4-3-11-42-22)41-27(40)28(29,30)31/h3-12,15-16,26,32H,13-14H2,1-2H3,(H,34,39)(H2,33,35,36,38)
• InChIKey: NXBJXCAQTRGLRE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate (CID 138644275) is [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate is CC1CN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(=O)NC(OC(=O)C(F)(F)F)c5cccs5)cc34)cc2)CC(C)N1.

What is the InChIKey of [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate?

The InChIKey is NXBJXCAQTRGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4S/c1-15-13-37(14-16(2)32-15)19-8-5-17(6-9-19)24(38)33-23-20-12-18(7-10-21(20)35-36-23)25(39)34-26(22-4-3-11-42-22)41-27(40)28(29,30)31/h3-12,15-16,26,32H,13-14H2,1-2H3,(H,34,39)(H2,33,35,36,38).

What are the key properties of [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate?

[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate has a molecular weight of 600.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138644275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).