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

C24H22FN5O5S — CID 59278301

IUPAC3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C24H22FN5O5S/c1-2-21(15-9-18(11-26-10-15)36(34,35)8-7-23(31)32)29-24(33)20-12-27-14-22-19(20)13-28-30(22)17-5-3-16(25)4-6-17/h3-6,9-14,21H,2,7-8H2,1H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKeyDEYMJLKUOFTAQY-NRFANRHFSA-N
MW511.54 g/mol
LogP3.08
Rot. Bonds9

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

3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid (PubChem CID 59278301) has the molecular formula C24H22FN5O5S and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid
PubChem CID59278301
Molecular FormulaC24H22FN5O5S
Molecular Weight511.54 g/mol
Exact Mass511.13
IUPAC Name3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C24H22FN5O5S/c1-2-21(15-9-18(11-26-10-15)36(34,35)8-7-23(31)32)29-24(33)20-12-27-14-22-19(20)13-28-30(22)17-5-3-16(25)4-6-17/h3-6,9-14,21H,2,7-8H2,1H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKeyDEYMJLKUOFTAQY-NRFANRHFSA-N
XLogP3.08
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butyl]pyridine-3-sulfonic acid
CID 59278267
4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]pyridine-2-carboxylic acid
CID 45136967
1-(4-fluorophenyl)-N-[(1S)-1-(4-methylsulfonylthiophen-2-yl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45102641
1-(4-fluorophenyl)-N-[(1S)-1-(3-methoxy-4-methylsulfonylphenyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278162
N-[(1S)-1-(2-chloro-4-pyridinyl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45136963
1-(4-fluorophenyl)-N-[(1S)-1-(4-methylsulfonyl-2-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278500
1-(4-fluorophenyl)-N-[1-[2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278393
ethane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfanyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 143965573
N-[1-(5-bromo-3-pyridinyl)butyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278424
1-(4-fluorophenyl)-N-[1-(5-methylsulfonyl-3-pyridinyl)propyl]pyrrolo[2,3-c]pyridine-4-carboxamide
CID 75964745
N-[(1S)-1-(2-cyano-4-pyridinyl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45136965
1-(4-fluorophenyl)-N-[1-[2-methylsulfanyl-6-(propan-2-ylamino)-4-pyridinyl]propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 143965653

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid (CID 59278301) is 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid.
What is the SMILES notation for 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid?
The InChIKey is DEYMJLKUOFTAQY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22FN5O5S/c1-2-21(15-9-18(11-26-10-15)36(34,35)8-7-23(31)32)29-24(33)20-12-27-14-22-19(20)13-28-30(22)17-5-3-16(25)4-6-17/h3-6,9-14,21H,2,7-8H2,1H3,(H,29,33)(H,31,32)/t21-/m0/s1.
What are the key properties of 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid?
3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid has a molecular weight of 511.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid is sourced from PubChem (CID 59278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).