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

C24H22FN5O5S — CID 67375898

IUPACmethyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1cc(C(C)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22FN5O5S/c1-15(16-7-9-27-22(11-16)36(33,34)10-8-23(31)35-2)29-24(32)20-12-26-14-21-19(20)13-28-30(21)18-5-3-17(25)4-6-18/h3-7,9,11-15H,8,10H2,1-2H3,(H,29,32)
InChIKeyOCVZFCSNRMHDOC-UHFFFAOYSA-N
MW511.54 g/mol
LogP2.78
Rot. Bonds8

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

methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate (PubChem CID 67375898) has the molecular formula C24H22FN5O5S and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate
PubChem CID67375898
Molecular FormulaC24H22FN5O5S
Molecular Weight511.54 g/mol
Exact Mass511.13
IUPAC Namemethyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1cc(C(C)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22FN5O5S/c1-15(16-7-9-27-22(11-16)36(33,34)10-8-23(31)35-2)29-24(32)20-12-26-14-21-19(20)13-28-30(21)18-5-3-17(25)4-6-18/h3-7,9,11-15H,8,10H2,1-2H3,(H,29,32)
InChIKeyOCVZFCSNRMHDOC-UHFFFAOYSA-N
XLogP2.78
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate (CID 67375898) is methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate is COC(=O)CCS(=O)(=O)c1cc(C(C)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.
What is the InChIKey of methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is OCVZFCSNRMHDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5S/c1-15(16-7-9-27-22(11-16)36(33,34)10-8-23(31)35-2)29-24(32)20-12-26-14-21-19(20)13-28-30(21)18-5-3-17(25)4-6-18/h3-7,9,11-15H,8,10H2,1-2H3,(H,29,32).
What are the key properties of methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate?
methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 511.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 67375898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).