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

C23H24FN7O2 — CID 134440863

IUPACethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C
InChIInChI=1S/C23H24FN7O2/c1-6-33-23(32)21-13(2)28-31(15(21)4)20-11-19(25-12-26-20)27-22-14(3)29-30(16(22)5)18-9-7-17(24)8-10-18/h7-12H,6H2,1-5H3,(H,25,26,27)
InChIKeyLTMAMNMZLHTBKS-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.14
Rot. Bonds6

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

ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440863) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440863
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Nameethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C
InChIInChI=1S/C23H24FN7O2/c1-6-33-23(32)21-13(2)28-31(15(21)4)20-11-19(25-12-26-20)27-22-14(3)29-30(16(22)5)18-9-7-17(24)8-10-18/h7-12H,6H2,1-5H3,(H,25,26,27)
InChIKeyLTMAMNMZLHTBKS-UHFFFAOYSA-N
XLogP4.14
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440863) is ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LTMAMNMZLHTBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-6-33-23(32)21-13(2)28-31(15(21)4)20-11-19(25-12-26-20)27-22-14(3)29-30(16(22)5)18-9-7-17(24)8-10-18/h7-12H,6H2,1-5H3,(H,25,26,27).
What are the key properties of ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).