3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C21H22F3N7O5S — CID 175206236

About 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 175206236) has the molecular formula C21H22F3N7O5S and a molecular weight of 541.51 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 175206236
• Molecular Formula: C21H22F3N7O5S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.14
• IUPAC Name: 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: CCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c([N+](=O)[O-])cnc2c1cnn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H22F3N7O5S/c1-2-13-10-29(20(32)26-12-21(22,23)24)11-16(13)28-18-15-8-27-30(19(15)25-9-17(18)31(33)34)37(35,36)14-6-4-3-5-7-14/h3-9,13,16H,2,10-12H2,1H3,(H,25,28)(H,26,32)
• InChIKey: CUFNJAHMHUYPEB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 175206236) is 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c([N+](=O)[O-])cnc2c1cnn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is CUFNJAHMHUYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O5S/c1-2-13-10-29(20(32)26-12-21(22,23)24)11-16(13)28-18-15-8-27-30(19(15)25-9-17(18)31(33)34)37(35,36)14-6-4-3-5-7-14/h3-9,13,16H,2,10-12H2,1H3,(H,25,28)(H,26,32).

What are the key properties of 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 175206236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).