ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C23H18F4N6O2 — CID 59353819

IUPACethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H18F4N6O2/c1-3-35-21(34)15-9-14(10-28-11-15)16-12-29-22(30-18-8-13(2)4-5-17(18)24)31-20(16)33-7-6-19(32-33)23(25,26)27/h4-12H,3H2,1-2H3,(H,29,30,31)
InChIKeyWSZQDJAIZRDYSU-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.11
Rot. Bonds6

About ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353819) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353819
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Nameethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H18F4N6O2/c1-3-35-21(34)15-9-14(10-28-11-15)16-12-29-22(30-18-8-13(2)4-5-17(18)24)31-20(16)33-7-6-19(32-33)23(25,26)27/h4-12H,3H2,1-2H3,(H,29,30,31)
InChIKeyWSZQDJAIZRDYSU-UHFFFAOYSA-N
XLogP5.11
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353819) is ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is WSZQDJAIZRDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-3-35-21(34)15-9-14(10-28-11-15)16-12-29-22(30-18-8-13(2)4-5-17(18)24)31-20(16)33-7-6-19(32-33)23(25,26)27/h4-12H,3H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 486.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).