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

C₂₄H₂₂FN₅O₅S — CID 140548590

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

3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid (PubChem CID 140548590) has the molecular formula C₂₄H₂₂FN₅O₅S and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid
• PubChem CID: 140548590
• Molecular Formula: C₂₄H₂₂FN₅O₅S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid
• SMILES: CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cccc(S(=O)(=O)CCC(=O)O)n1
• InChI: InChI=1S/C24H22FN5O5S/c1-2-19(20-4-3-5-22(28-20)36(34,35)11-10-23(31)32)29-24(33)18-12-26-14-21-17(18)13-27-30(21)16-8-6-15(25)7-9-16/h3-9,12-14,19H,2,10-11H2,1H3,(H,29,33)(H,31,32)/t19-/m0/s1
• InChIKey: DUHPFVZSRPJRSY-IBGZPJMESA-N
• XLogP: 3.08
• TPSA: 144.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid?

The IUPAC name of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid (CID 140548590) is 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-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]propyl]-2-pyridinyl]sulfonyl]propanoic acid?

The canonical SMILES for 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid is CC[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]propyl]-2-pyridinyl]sulfonyl]propanoic acid?

The InChIKey is DUHPFVZSRPJRSY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22FN5O5S/c1-2-19(20-4-3-5-22(28-20)36(34,35)11-10-23(31)32)29-24(33)18-12-26-14-21-17(18)13-27-30(21)16-8-6-15(25)7-9-16/h3-9,12-14,19H,2,10-11H2,1H3,(H,29,33)(H,31,32)/t19-/m0/s1.

What are the key properties of 3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid?

3-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-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-[[6-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-pyridinyl]sulfonyl]propanoic acid is sourced from PubChem (CID 140548590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140548590 — identifiers, structure, computed properties (public domain)

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