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

C24H21F3N6O3 — CID 59353174

IUPACmethyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H21F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31)
InChIKeyPLPXGFDRHJDTPL-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.90
Rot. Bonds6

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

methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353174) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353174
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Namemethyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H21F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31)
InChIKeyPLPXGFDRHJDTPL-UHFFFAOYSA-N
XLogP4.90
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353174) is methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is PLPXGFDRHJDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31).
What are the key properties of methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 498.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).