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

C22H16F4N6O2 — CID 59354710

IUPACethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F4N6O2/c1-2-34-20(33)14-8-13(10-27-11-14)17-12-28-21(29-16-5-3-4-15(23)9-16)30-19(17)32-7-6-18(31-32)22(24,25)26/h3-12H,2H2,1H3,(H,28,29,30)
InChIKeySHEATYOKQWHIBI-UHFFFAOYSA-N
MW472.40 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354710) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354710
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Nameethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F4N6O2/c1-2-34-20(33)14-8-13(10-27-11-14)17-12-28-21(29-16-5-3-4-15(23)9-16)30-19(17)32-7-6-18(31-32)22(24,25)26/h3-12H,2H2,1H3,(H,28,29,30)
InChIKeySHEATYOKQWHIBI-UHFFFAOYSA-N
XLogP4.80
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.80
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-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354710) is ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cccc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is SHEATYOKQWHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-2-34-20(33)14-8-13(10-27-11-14)17-12-28-21(29-16-5-3-4-15(23)9-16)30-19(17)32-7-6-18(31-32)22(24,25)26/h3-12H,2H2,1H3,(H,28,29,30).
What are the key properties of ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 472.40 g/mol, XLogP of 4.80, 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-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).