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

C24H20F4N6O2 — CID 59353512

IUPACethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C24H20F4N6O2/c1-4-36-22(35)16-9-15(10-29-11-16)17-12-30-23(31-19-7-13(2)5-6-18(19)25)32-21(17)34-14(3)8-20(33-34)24(26,27)28/h5-12H,4H2,1-3H3,(H,30,31,32)
InChIKeyWBMRAOAYHYCOKY-UHFFFAOYSA-N
MW500.46 g/mol
LogP5.42
Rot. Bonds6

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

ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353512) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353512
Molecular FormulaC24H20F4N6O2
Molecular Weight500.46 g/mol
Exact Mass500.16
IUPAC Nameethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C24H20F4N6O2/c1-4-36-22(35)16-9-15(10-29-11-16)17-12-30-23(31-19-7-13(2)5-6-18(19)25)32-21(17)34-14(3)8-20(33-34)24(26,27)28/h5-12H,4H2,1-3H3,(H,30,31,32)
InChIKeyWBMRAOAYHYCOKY-UHFFFAOYSA-N
XLogP5.42
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 55.42
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353512) is ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)ccc3F)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is WBMRAOAYHYCOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-4-36-22(35)16-9-15(10-29-11-16)17-12-30-23(31-19-7-13(2)5-6-18(19)25)32-21(17)34-14(3)8-20(33-34)24(26,27)28/h5-12H,4H2,1-3H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 500.46 g/mol, XLogP of 5.42, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).