ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate

C27H27FN4O4 — CID 20961573

IUPACethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)c3c(C)nn(-c4cccc(F)c4)c3n(C)c2=O)c1
InChIInChI=1S/C27H27FN4O4/c1-5-36-27(35)18-8-6-10-20(14-18)29-23(33)13-12-22-16(2)24-17(3)30-32(25(24)31(4)26(22)34)21-11-7-9-19(28)15-21/h6-11,14-15H,5,12-13H2,1-4H3,(H,29,33)
InChIKeyPAUXIMFAEIDGTA-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.23
Rot. Bonds7

About ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate

ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate (PubChem CID 20961573) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
PubChem CID20961573
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Nameethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)c3c(C)nn(-c4cccc(F)c4)c3n(C)c2=O)c1
InChIInChI=1S/C27H27FN4O4/c1-5-36-27(35)18-8-6-10-20(14-18)29-23(33)13-12-22-16(2)24-17(3)30-32(25(24)31(4)26(22)34)21-11-7-9-19(28)15-21/h6-11,14-15H,5,12-13H2,1-4H3,(H,29,33)
InChIKeyPAUXIMFAEIDGTA-UHFFFAOYSA-N
XLogP4.23
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate with MolForge

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Related Compounds

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[2-[(5-tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate (CID 20961573) is ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2c(C)c3c(C)nn(-c4cccc(F)c4)c3n(C)c2=O)c1.
What is the InChIKey of ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?
The InChIKey is PAUXIMFAEIDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-5-36-27(35)18-8-6-10-20(14-18)29-23(33)13-12-22-16(2)24-17(3)30-32(25(24)31(4)26(22)34)21-11-7-9-19(28)15-21/h6-11,14-15H,5,12-13H2,1-4H3,(H,29,33).
What are the key properties of ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?
ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 20961573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).