ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate

C23H20FN5O5S — CID 45137106

IUPACethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20FN5O5S/c1-2-34-22(30)14-35(32,33)21-9-15(7-8-26-21)10-27-23(31)19-11-25-13-20-18(19)12-28-29(20)17-5-3-16(24)4-6-17/h3-9,11-13H,2,10,14H2,1H3,(H,27,31)
InChIKeyUHGIBCWCUGFVBP-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.22
Rot. Bonds8

About ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate

ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate (PubChem CID 45137106) has the molecular formula C23H20FN5O5S and a molecular weight of 497.51 g/mol. Its IUPAC name is ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate
PubChem CID45137106
Molecular FormulaC23H20FN5O5S
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Nameethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20FN5O5S/c1-2-34-22(30)14-35(32,33)21-9-15(7-8-26-21)10-27-23(31)19-11-25-13-20-18(19)12-28-29(20)17-5-3-16(24)4-6-17/h3-9,11-13H,2,10,14H2,1H3,(H,27,31)
InChIKeyUHGIBCWCUGFVBP-UHFFFAOYSA-N
XLogP2.22
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate?
The IUPAC name of ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate (CID 45137106) is ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate?
The canonical SMILES for ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate is CCOC(=O)CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.
What is the InChIKey of ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate?
The InChIKey is UHGIBCWCUGFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S/c1-2-34-22(30)14-35(32,33)21-9-15(7-8-26-21)10-27-23(31)19-11-25-13-20-18(19)12-28-29(20)17-5-3-16(24)4-6-17/h3-9,11-13H,2,10,14H2,1H3,(H,27,31).
What are the key properties of ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate?
ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate has a molecular weight of 497.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]acetate is sourced from PubChem (CID 45137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).