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

C25H24FN5O5S — CID 59278473

IUPACmethyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)OC)c1
InChIInChI=1S/C25H24FN5O5S/c1-3-21(16-8-10-28-23(12-16)37(34,35)11-9-24(32)36-2)30-25(33)20-13-27-15-22-19(20)14-29-31(22)18-6-4-17(26)5-7-18/h4-8,10,12-15,21H,3,9,11H2,1-2H3,(H,30,33)/t21-/m0/s1
InChIKeySRMONMZVKKYFFH-NRFANRHFSA-N
MW525.56 g/mol
LogP3.17
Rot. Bonds9

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

methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate (PubChem CID 59278473) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate
PubChem CID59278473
Molecular FormulaC25H24FN5O5S
Molecular Weight525.56 g/mol
Exact Mass525.15
IUPAC Namemethyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)OC)c1
InChIInChI=1S/C25H24FN5O5S/c1-3-21(16-8-10-28-23(12-16)37(34,35)11-9-24(32)36-2)30-25(33)20-13-27-15-22-19(20)14-29-31(22)18-6-4-17(26)5-7-18/h4-8,10,12-15,21H,3,9,11H2,1-2H3,(H,30,33)/t21-/m0/s1
InChIKeySRMONMZVKKYFFH-NRFANRHFSA-N
XLogP3.17
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate (CID 59278473) is methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)OC)c1.
What is the InChIKey of methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is SRMONMZVKKYFFH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-3-21(16-8-10-28-23(12-16)37(34,35)11-9-24(32)36-2)30-25(33)20-13-27-15-22-19(20)14-29-31(22)18-6-4-17(26)5-7-18/h4-8,10,12-15,21H,3,9,11H2,1-2H3,(H,30,33)/t21-/m0/s1.
What are the key properties of methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate?
methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 525.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 59278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).