ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate

C26H23ClF4N6O4 — CID 59354085

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O
InChIInChI=1S/C26H23ClF4N6O4/c1-4-41-24(39)17-10-15(13-36(23(17)38)7-8-40-3)18-12-32-25(33-16-5-6-20(28)19(27)11-16)34-22(18)37-14(2)9-21(35-37)26(29,30)31/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33,34)
InChIKeyNEINLVQBYMVYRS-UHFFFAOYSA-N
MW594.95 g/mol
LogP5.18
Rot. Bonds9

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate (PubChem CID 59354085) has the molecular formula C26H23ClF4N6O4 and a molecular weight of 594.95 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
PubChem CID59354085
Molecular FormulaC26H23ClF4N6O4
Molecular Weight594.95 g/mol
Exact Mass594.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O
InChIInChI=1S/C26H23ClF4N6O4/c1-4-41-24(39)17-10-15(13-36(23(17)38)7-8-40-3)18-12-32-25(33-16-5-6-20(28)19(27)11-16)34-22(18)37-14(2)9-21(35-37)26(29,30)31/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33,34)
InChIKeyNEINLVQBYMVYRS-UHFFFAOYSA-N
XLogP5.18
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate (CID 59354085) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate is CCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is NEINLVQBYMVYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N6O4/c1-4-41-24(39)17-10-15(13-36(23(17)38)7-8-40-3)18-12-32-25(33-16-5-6-20(28)19(27)11-16)34-22(18)37-14(2)9-21(35-37)26(29,30)31/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33,34).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 594.95 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59354085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).