1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide

C22H18Cl3F3N4O3S — CID 25141784

About 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide

1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide (PubChem CID 25141784) has the molecular formula C22H18Cl3F3N4O3S and a molecular weight of 581.83 g/mol. Its IUPAC name is 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide
• PubChem CID: 25141784
• Molecular Formula: C22H18Cl3F3N4O3S
• Molecular Weight: 581.83 g/mol
• Exact Mass: 580.01
• IUPAC Name: 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide
• SMILES: Cn1ncc2c(C(=O)NCCS(C)=O)ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)c21
• InChI: InChI=1S/C22H18Cl3F3N4O3S/c1-32-19-13(4-3-12(14(19)10-30-32)20(33)29-5-6-36(2)34)17-9-21(35-31-17,22(26,27)28)11-7-15(23)18(25)16(24)8-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,29,33)
• InChIKey: VUYOYSPBFKMTNF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide?

The IUPAC name of 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide (CID 25141784) is 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide.

What is the SMILES notation for 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide?

The canonical SMILES for 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide is Cn1ncc2c(C(=O)NCCS(C)=O)ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)c21.

What is the InChIKey of 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide?

The InChIKey is VUYOYSPBFKMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N4O3S/c1-32-19-13(4-3-12(14(19)10-30-32)20(33)29-5-6-36(2)34)17-9-21(35-31-17,22(26,27)28)11-7-15(23)18(25)16(24)8-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,29,33).

What are the key properties of 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide?

1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide has a molecular weight of 581.83 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-(2-methylsulfinylethyl)-7-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indazole-4-carboxamide is sourced from PubChem (CID 25141784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).