3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid

C23H20FN5O5S — CID 140548584

IUPAC3-[[6-[(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)c1cccc(S(=O)(=O)CCC(=O)O)n1
InChIInChI=1S/C23H20FN5O5S/c1-14(19-3-2-4-21(28-19)35(33,34)10-9-22(30)31)27-23(32)18-11-25-13-20-17(18)12-26-29(20)16-7-5-15(24)6-8-16/h2-8,11-14H,9-10H2,1H3,(H,27,32)(H,30,31)/t14-/m0/s1
InChIKeyCFSRGHCZTQSMAH-AWEZNQCLSA-N
MW497.51 g/mol
LogP2.69
Rot. Bonds8

About 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid

3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid (PubChem CID 140548584) has the molecular formula C23H20FN5O5S and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid
PubChem CID140548584
Molecular FormulaC23H20FN5O5S
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name3-[[6-[(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)c1cccc(S(=O)(=O)CCC(=O)O)n1
InChIInChI=1S/C23H20FN5O5S/c1-14(19-3-2-4-21(28-19)35(33,34)10-9-22(30)31)27-23(32)18-11-25-13-20-17(18)12-26-29(20)16-7-5-15(24)6-8-16/h2-8,11-14H,9-10H2,1H3,(H,27,32)(H,30,31)/t14-/m0/s1
InChIKeyCFSRGHCZTQSMAH-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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Related Compounds

CCR1 antagonist 8
CID 52916803
1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45138759
1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid [(S)-1-(2-methanesulfonyl-pyridin-4-yl)-propyl]-amide
CID 59278286
1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278332
1-(4-Fluoro-phenyl)-1H-indazole-4-carboxylic acid (6-methanesulfonyl-pyridin-3-ylmethyl)-amide
CID 44469804
1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid (6-methanesulfonyl-pyridin-3-ylmethyl)-amide
CID 45138010
N-[(2-ethylsulfonyl-4-pyridinyl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45138458
1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclobutyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 52917500
1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278115
1-(4-fluorophenyl)-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278123
1-(4-fluorophenyl)-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridine-4-carboxamide
CID 59278147
1-(4-fluorophenyl)-N-[(5-methylsulfonyl-3-pyridinyl)methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278235

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid (CID 140548584) is 3-[[6-[(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-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[6-[(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)c1cccc(S(=O)(=O)CCC(=O)O)n1.
What is the InChIKey of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
The InChIKey is CFSRGHCZTQSMAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20FN5O5S/c1-14(19-3-2-4-21(28-19)35(33,34)10-9-22(30)31)27-23(32)18-11-25-13-20-17(18)12-26-29(20)16-7-5-15(24)6-8-16/h2-8,11-14H,9-10H2,1H3,(H,27,32)(H,30,31)/t14-/m0/s1.
What are the key properties of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid?
3-[[6-[(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-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-2-pyridinyl]sulfonyl]propanoic acid is sourced from PubChem (CID 140548584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).