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

C23H20FN5O5S — CID 59278259

IUPAC3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid
SMILESC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C23H20FN5O5S/c1-14(15-6-8-26-21(10-15)35(33,34)9-7-22(30)31)28-23(32)19-11-25-13-20-18(19)12-27-29(20)17-4-2-16(24)3-5-17/h2-6,8,10-14H,7,9H2,1H3,(H,28,32)(H,30,31)/t14-/m0/s1
InChIKeyUHXFDZZJXMZTSC-AWEZNQCLSA-N
MW497.51 g/mol
LogP2.69
Rot. Bonds8

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

3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid (PubChem CID 59278259) has the molecular formula C23H20FN5O5S and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid
PubChem CID59278259
Molecular FormulaC23H20FN5O5S
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid
SMILESC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C23H20FN5O5S/c1-14(15-6-8-26-21(10-15)35(33,34)9-7-22(30)31)28-23(32)19-11-25-13-20-18(19)12-27-29(20)17-4-2-16(24)3-5-17/h2-6,8,10-14H,7,9H2,1H3,(H,28,32)(H,30,31)/t14-/m0/s1
InChIKeyUHXFDZZJXMZTSC-AWEZNQCLSA-N
XLogP2.69
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid (CID 59278259) is 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid is C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The InChIKey is UHXFDZZJXMZTSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20FN5O5S/c1-14(15-6-8-26-21(10-15)35(33,34)9-7-22(30)31)28-23(32)19-11-25-13-20-18(19)12-27-29(20)17-4-2-16(24)3-5-17/h2-6,8,10-14H,7,9H2,1H3,(H,28,32)(H,30,31)/t14-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid has a molecular weight of 497.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid is sourced from PubChem (CID 59278259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).