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

C25H23F3N6O2 — CID 59353250

IUPACethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H23F3N6O2/c1-5-36-23(35)18-10-17(11-29-12-18)20-13-30-24(31-19-7-14(2)6-15(3)8-19)32-22(20)34-16(4)9-21(33-34)25(26,27)28/h6-13H,5H2,1-4H3,(H,30,31,32)
InChIKeyANSLZKFHKCRYQP-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.59
Rot. Bonds6

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

ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353250) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353250
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Nameethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H23F3N6O2/c1-5-36-23(35)18-10-17(11-29-12-18)20-13-30-24(31-19-7-14(2)6-15(3)8-19)32-22(20)34-16(4)9-21(33-34)25(26,27)28/h6-13H,5H2,1-4H3,(H,30,31,32)
InChIKeyANSLZKFHKCRYQP-UHFFFAOYSA-N
XLogP5.59
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353250) is ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ANSLZKFHKCRYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-5-36-23(35)18-10-17(11-29-12-18)20-13-30-24(31-19-7-14(2)6-15(3)8-19)32-22(20)34-16(4)9-21(33-34)25(26,27)28/h6-13H,5H2,1-4H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3,5-dimethylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).