ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C25H25F3N6O2 — CID 70900785

About ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 70900785) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• PubChem CID: 70900785
• Molecular Formula: C25H25F3N6O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2N2NC(C(F)(F)F)C=C2C)c1
• InChI: InChI=1S/C25H25F3N6O2/c1-5-36-23(35)18-10-17(11-29-12-18)20-13-30-24(31-19-7-14(2)6-15(3)8-19)32-22(20)34-16(4)9-21(33-34)25(26,27)28/h6-13,21,33H,5H2,1-4H3,(H,30,31,32)
• InChIKey: REQFIRNOYXOQJT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 70900785) is ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2N2NC(C(F)(F)F)C=C2C)c1.

What is the InChIKey of ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The InChIKey is REQFIRNOYXOQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-5-36-23(35)18-10-17(11-29-12-18)20-13-30-24(31-19-7-14(2)6-15(3)8-19)32-22(20)34-16(4)9-21(33-34)25(26,27)28/h6-13,21,33H,5H2,1-4H3,(H,30,31,32).

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

ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 70900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).