[(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate

C23H22FN5O6S2 — CID 86640801

About [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate

[(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate (PubChem CID 86640801) has the molecular formula C23H22FN5O6S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate.

Molecular Properties

• Compound Name: [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate
• PubChem CID: 86640801
• Molecular Formula: C23H22FN5O6S2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.10
• IUPAC Name: [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate
• SMILES: CS(=O)(=O)OCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C23H22FN5O6S2/c1-36(31,32)22-11-15(7-9-26-22)20(8-10-35-37(2,33)34)28-23(30)19-12-25-14-21-18(19)13-27-29(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20H,8,10H2,1-2H3,(H,28,30)/t20-/m0/s1
• InChIKey: PVXIKNQNAZYVKQ-FQEVSTJZSA-N
• XLogP: 2.20
• TPSA: 150.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	2.20
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 [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate?

The IUPAC name of [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate (CID 86640801) is [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate.

What is the SMILES notation for [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate?

The canonical SMILES for [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate is CS(=O)(=O)OCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.

What is the InChIKey of [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate?

The InChIKey is PVXIKNQNAZYVKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN5O6S2/c1-36(31,32)22-11-15(7-9-26-22)20(8-10-35-37(2,33)34)28-23(30)19-12-25-14-21-18(19)13-27-29(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20H,8,10H2,1-2H3,(H,28,30)/t20-/m0/s1.

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

[(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate has a molecular weight of 547.59 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propyl] methanesulfonate is sourced from PubChem (CID 86640801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).