ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C23H23F2N7O2 — CID 134440519

IUPACethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3C)ncn2)c1C
InChIInChI=1S/C23H23F2N7O2/c1-6-34-23(33)20-13(3)29-32(14(20)4)19-10-18(26-11-27-19)28-22-12(2)21(30-31(22)5)16-8-7-15(24)9-17(16)25/h7-11H,6H2,1-5H3,(H,26,27,28)
InChIKeySNLXRNZVQOZILT-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.19
Rot. Bonds6

About ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440519) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440519
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Nameethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3C)ncn2)c1C
InChIInChI=1S/C23H23F2N7O2/c1-6-34-23(33)20-13(3)29-32(14(20)4)19-10-18(26-11-27-19)28-22-12(2)21(30-31(22)5)16-8-7-15(24)9-17(16)25/h7-11H,6H2,1-5H3,(H,26,27,28)
InChIKeySNLXRNZVQOZILT-UHFFFAOYSA-N
XLogP4.19
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440519) is ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3C)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is SNLXRNZVQOZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-6-34-23(33)20-13(3)29-32(14(20)4)19-10-18(26-11-27-19)28-22-12(2)21(30-31(22)5)16-8-7-15(24)9-17(16)25/h7-11H,6H2,1-5H3,(H,26,27,28).
What are the key properties of ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[3-(2,4-difluorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).