methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate

C23H20FN5O5S — CID 45138901

IUPACmethyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1cccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C23H20FN5O5S/c1-34-22(30)9-10-35(32,33)21-4-2-3-16(28-21)11-26-23(31)19-12-25-14-20-18(19)13-27-29(20)17-7-5-15(24)6-8-17/h2-8,12-14H,9-11H2,1H3,(H,26,31)
InChIKeyMSQJDALCZCWRNF-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.22
Rot. Bonds8

About methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate

methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate (PubChem CID 45138901) has the molecular formula C23H20FN5O5S and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate
PubChem CID45138901
Molecular FormulaC23H20FN5O5S
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Namemethyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1cccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C23H20FN5O5S/c1-34-22(30)9-10-35(32,33)21-4-2-3-16(28-21)11-26-23(31)19-12-25-14-20-18(19)13-27-29(20)17-7-5-15(24)6-8-17/h2-8,12-14H,9-11H2,1H3,(H,26,31)
InChIKeyMSQJDALCZCWRNF-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 methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate (CID 45138901) is methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate is COC(=O)CCS(=O)(=O)c1cccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is MSQJDALCZCWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S/c1-34-22(30)9-10-35(32,33)21-4-2-3-16(28-21)11-26-23(31)19-12-25-14-20-18(19)13-27-29(20)17-7-5-15(24)6-8-17/h2-8,12-14H,9-11H2,1H3,(H,26,31).
What are the key properties of methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate?
methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate 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 methyl 3-[[6-[[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]methyl]-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 45138901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).