ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C25H26F3N7O2 — CID 134440028

About ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440028) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• PubChem CID: 134440028
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)nn(-c2cc(Nc3c(CC)c(-c4ccc(F)cc4)nn3CC(F)F)ncn2)c1C
• InChI: InChI=1S/C25H26F3N7O2/c1-5-18-23(16-7-9-17(26)10-8-16)33-34(12-19(27)28)24(18)31-20-11-21(30-13-29-20)35-15(4)22(14(3)32-35)25(36)37-6-2/h7-11,13,19H,5-6,12H2,1-4H3,(H,29,30,31)
• InChIKey: NZTAFHVQUZEPFJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440028) is ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(CC)c(-c4ccc(F)cc4)nn3CC(F)F)ncn2)c1C.

What is the InChIKey of ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The InChIKey is NZTAFHVQUZEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-5-18-23(16-7-9-17(26)10-8-16)33-34(12-19(27)28)24(18)31-20-11-21(30-13-29-20)35-15(4)22(14(3)32-35)25(36)37-6-2/h7-11,13,19H,5-6,12H2,1-4H3,(H,29,30,31).

What are the key properties of ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 513.52 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).