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

C22H15F5N6O2 — CID 59353626

IUPACethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F5N6O2/c1-2-35-20(34)13-5-12(9-28-10-13)17-11-29-21(30-16-7-14(23)6-15(24)8-16)31-19(17)33-4-3-18(32-33)22(25,26)27/h3-11H,2H2,1H3,(H,29,30,31)
InChIKeyMZLQRPIVOALLOX-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353626) has the molecular formula C22H15F5N6O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353626
Molecular FormulaC22H15F5N6O2
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Nameethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F5N6O2/c1-2-35-20(34)13-5-12(9-28-10-13)17-11-29-21(30-16-7-14(23)6-15(24)8-16)31-19(17)33-4-3-18(32-33)22(25,26)27/h3-11H,2H2,1H3,(H,29,30,31)
InChIKeyMZLQRPIVOALLOX-UHFFFAOYSA-N
XLogP4.94
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.94
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-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353626) is ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is MZLQRPIVOALLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6O2/c1-2-35-20(34)13-5-12(9-28-10-13)17-11-29-21(30-16-7-14(23)6-15(24)8-16)31-19(17)33-4-3-18(32-33)22(25,26)27/h3-11H,2H2,1H3,(H,29,30,31).
What are the key properties of ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 4.94, 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-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).