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

C25H20F3N7O2 — CID 68646872

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

ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 68646872) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• PubChem CID: 68646872
• Molecular Formula: C25H20F3N7O2
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.16
• IUPAC Name: ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
• InChI: InChI=1S/C25H20F3N7O2/c1-4-37-23(36)18-9-17(11-30-12-18)20-13-31-24(32-19-6-14(2)5-16(8-19)10-29)33-22(20)35-15(3)7-21(34-35)25(26,27)28/h5-9,11-13H,4H2,1-3H3,(H,31,32,33)
• InChIKey: QBMCGGOHOYJDJH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 68646872) is ethyl 5-[2-(3-cyano-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-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

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

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

The InChIKey is QBMCGGOHOYJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-4-37-23(36)18-9-17(11-30-12-18)20-13-31-24(32-19-6-14(2)5-16(8-19)10-29)33-22(20)35-15(3)7-21(34-35)25(26,27)28/h5-9,11-13H,4H2,1-3H3,(H,31,32,33).

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

ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 507.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).