tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate

C21H23FN6O6S — CID 172515837

About tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 172515837) has the molecular formula C21H23FN6O6S and a molecular weight of 506.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 172515837
• Molecular Formula: C21H23FN6O6S
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.14
• IUPAC Name: tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)[C@H](Nc2c([N+](=O)[O-])cnc3c2cnn3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C21H23FN6O6S/c1-21(2,3)34-20(29)26-11-15(22)16(12-26)25-18-14-9-24-27(19(14)23-10-17(18)28(30)31)35(32,33)13-7-5-4-6-8-13/h4-10,15-16H,11-12H2,1-3H3,(H,23,25)/t15?,16-/m1/s1
• InChIKey: UXSADCMYZPFACR-OEMAIJDKSA-N
• XLogP: 2.95
• TPSA: 149.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 172515837) is tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)[C@H](Nc2c([N+](=O)[O-])cnc3c2cnn3S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is UXSADCMYZPFACR-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H23FN6O6S/c1-21(2,3)34-20(29)26-11-15(22)16(12-26)25-18-14-9-24-27(19(14)23-10-17(18)28(30)31)35(32,33)13-7-5-4-6-8-13/h4-10,15-16H,11-12H2,1-3H3,(H,23,25)/t15?,16-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 506.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 172515837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).