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

C28H29F3N6O7S — CID 59353336

IUPACethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OCCS(C)(=O)=O
InChIInChI=1S/C28H29F3N6O7S/c1-6-43-26(38)21-10-17(14-32-25(21)44-7-8-45(5,39)40)22-15-33-27(34-18-11-19(41-3)13-20(12-18)42-4)35-24(22)37-16(2)9-23(36-37)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,33,34,35)
InChIKeyZJBYIMGKZJWRCN-UHFFFAOYSA-N
MW650.64 g/mol
LogP4.41
Rot. Bonds12

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

ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylate (PubChem CID 59353336) has the molecular formula C28H29F3N6O7S and a molecular weight of 650.64 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-methylsulfonylethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylate
PubChem CID59353336
Molecular FormulaC28H29F3N6O7S
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Nameethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OCCS(C)(=O)=O
InChIInChI=1S/C28H29F3N6O7S/c1-6-43-26(38)21-10-17(14-32-25(21)44-7-8-45(5,39)40)22-15-33-27(34-18-11-19(41-3)13-20(12-18)42-4)35-24(22)37-16(2)9-23(36-37)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,33,34,35)
InChIKeyZJBYIMGKZJWRCN-UHFFFAOYSA-N
XLogP4.41
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfonylethoxy)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-methylsulfonylethoxy)pyridine-3-carboxylate (CID 59353336) is ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)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-methylsulfonylethoxy)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-methylsulfonylethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OCCS(C)(=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-methylsulfonylethoxy)pyridine-3-carboxylate?
The InChIKey is ZJBYIMGKZJWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O7S/c1-6-43-26(38)21-10-17(14-32-25(21)44-7-8-45(5,39)40)22-15-33-27(34-18-11-19(41-3)13-20(12-18)42-4)35-24(22)37-16(2)9-23(36-37)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,33,34,35).
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-methylsulfonylethoxy)pyridine-3-carboxylate?
ethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylate has a molecular weight of 650.64 g/mol, XLogP of 4.41, 12 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-methylsulfonylethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 59353336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).