ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate

C27H25F3N6O7S — CID 87529105

About ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate

ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate (PubChem CID 87529105) has the molecular formula C27H25F3N6O7S and a molecular weight of 634.59 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate
• PubChem CID: 87529105
• Molecular Formula: C27H25F3N6O7S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.15
• IUPAC Name: ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OCC=S(=O)=O
• InChI: InChI=1S/C27H25F3N6O7S/c1-5-42-25(37)20-9-16(13-31-24(20)43-6-7-44(38)39)21-14-32-26(33-17-10-18(40-3)12-19(11-17)41-4)34-23(21)36-15(2)8-22(35-36)27(28,29)30/h7-14H,5-6H2,1-4H3,(H,32,33,34)
• InChIKey: DQBJARORFGUFRF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate (CID 87529105) is ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OCC=S(=O)=O.

What is the InChIKey of ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate?

The InChIKey is DQBJARORFGUFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O7S/c1-5-42-25(37)20-9-16(13-31-24(20)43-6-7-44(38)39)21-14-32-26(33-17-10-18(40-3)12-19(11-17)41-4)34-23(21)36-15(2)8-22(35-36)27(28,29)30/h7-14H,5-6H2,1-4H3,(H,32,33,34).

What are the key properties of ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate?

ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate has a molecular weight of 634.59 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-sulfonylethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 87529105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).