[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate

C23H22FN5O6S2 — CID 87126794

About [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate

[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate (PubChem CID 87126794) has the molecular formula C23H22FN5O6S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate
• PubChem CID: 87126794
• Molecular Formula: C23H22FN5O6S2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.10
• IUPAC Name: [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate
• SMILES: CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc(OS(C)(=O)=O)nc(S(C)(=O)=O)c1
• InChI: InChI=1S/C23H22FN5O6S2/c1-4-19(14-9-21(35-37(3,33)34)28-22(10-14)36(2,31)32)27-23(30)18-11-25-13-20-17(18)12-26-29(20)16-7-5-15(24)6-8-16/h5-13,19H,4H2,1-3H3,(H,27,30)/t19-/m0/s1
• InChIKey: JFQDEWLVEOHYEH-IBGZPJMESA-N
• XLogP: 2.58
• TPSA: 150.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate (CID 87126794) is [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate.

What is the SMILES notation for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate?

The canonical SMILES for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc(OS(C)(=O)=O)nc(S(C)(=O)=O)c1.

What is the InChIKey of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate?

The InChIKey is JFQDEWLVEOHYEH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN5O6S2/c1-4-19(14-9-21(35-37(3,33)34)28-22(10-14)36(2,31)32)27-23(30)18-11-25-13-20-17(18)12-26-29(20)16-7-5-15(24)6-8-16/h5-13,19H,4H2,1-3H3,(H,27,30)/t19-/m0/s1.

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

[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate has a molecular weight of 547.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] methanesulfonate is sourced from PubChem (CID 87126794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).