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

C25H23F3N6O5 — CID 59353215

IUPACmethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
InChIInChI=1S/C25H23F3N6O5/c1-13-6-20(25(26,27)28)33-34(13)21-19(14-7-18(23(35)39-5)22(38-4)29-11-14)12-30-24(32-21)31-15-8-16(36-2)10-17(9-15)37-3/h6-12H,1-5H3,(H,30,31,32)
InChIKeyXRHIXFBTSMMWJR-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.61
Rot. Bonds8

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

methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353215) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353215
Molecular FormulaC25H23F3N6O5
Molecular Weight544.49 g/mol
Exact Mass544.17
IUPAC Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
InChIInChI=1S/C25H23F3N6O5/c1-13-6-20(25(26,27)28)33-34(13)21-19(14-7-18(23(35)39-5)22(38-4)29-11-14)12-30-24(32-21)31-15-8-16(36-2)10-17(9-15)37-3/h6-12H,1-5H3,(H,30,31,32)
InChIKeyXRHIXFBTSMMWJR-UHFFFAOYSA-N
XLogP4.61
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353215) is methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC.
What is the InChIKey of methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is XRHIXFBTSMMWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5/c1-13-6-20(25(26,27)28)33-34(13)21-19(14-7-18(23(35)39-5)22(38-4)29-11-14)12-30-24(32-21)31-15-8-16(36-2)10-17(9-15)37-3/h6-12H,1-5H3,(H,30,31,32).
What are the key properties of methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 544.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).