ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate

C23H24FN7O2 — CID 134440649

IUPACethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3CC)ncn2)n1
InChIInChI=1S/C23H24FN7O2/c1-5-17-21(15-7-9-16(24)10-8-15)30(4)29-22(17)27-19-12-20(26-13-25-19)31-14(3)11-18(28-31)23(32)33-6-2/h7-13H,5-6H2,1-4H3,(H,25,26,27,29)
InChIKeyBZYAFIIYDOCNHI-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.99
Rot. Bonds7

About ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate

ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate (PubChem CID 134440649) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
PubChem CID134440649
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Nameethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3CC)ncn2)n1
InChIInChI=1S/C23H24FN7O2/c1-5-17-21(15-7-9-16(24)10-8-15)30(4)29-22(17)27-19-12-20(26-13-25-19)31-14(3)11-18(28-31)23(32)33-6-2/h7-13H,5-6H2,1-4H3,(H,25,26,27,29)
InChIKeyBZYAFIIYDOCNHI-UHFFFAOYSA-N
XLogP3.99
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate (CID 134440649) is ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3CC)ncn2)n1.
What is the InChIKey of ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The InChIKey is BZYAFIIYDOCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-5-17-21(15-7-9-16(24)10-8-15)30(4)29-22(17)27-19-12-20(26-13-25-19)31-14(3)11-18(28-31)23(32)33-6-2/h7-13H,5-6H2,1-4H3,(H,25,26,27,29).
What are the key properties of ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134440649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).