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

C25H20F6N6O3 — CID 59354667

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

ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354667) has the molecular formula C25H20F6N6O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• PubChem CID: 59354667
• Molecular Formula: C25H20F6N6O3
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.15
• IUPAC Name: ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cnc(Nc3cc(OC)cc(C(F)(F)F)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
• InChI: InChI=1S/C25H20F6N6O3/c1-4-40-22(38)15-6-14(10-32-11-15)19-12-33-23(34-17-7-16(24(26,27)28)8-18(9-17)39-3)35-21(19)37-13(2)5-20(36-37)25(29,30)31/h5-12H,4H2,1-3H3,(H,33,34,35)
• InChIKey: FOMJLKJWLJFRDY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354667) is ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(OC)cc(C(F)(F)F)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.

What is the InChIKey of ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The InChIKey is FOMJLKJWLJFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O3/c1-4-40-22(38)15-6-14(10-32-11-15)19-12-33-23(34-17-7-16(24(26,27)28)8-18(9-17)39-3)35-21(19)37-13(2)5-20(36-37)25(29,30)31/h5-12H,4H2,1-3H3,(H,33,34,35).

What are the key properties of ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).