tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid

C70H92F2N12O13S2 — CID 167547751

About tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid

tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid (PubChem CID 167547751) has the molecular formula C70H92F2N12O13S2 and a molecular weight of 1411.71 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid
• PubChem CID: 167547751
• Molecular Formula: C70H92F2N12O13S2
• Molecular Weight: 1411.71 g/mol
• Exact Mass: 1410.63
• IUPAC Name: tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc4c(nc3F)C(C)(C)OCC4)n2)c2ccccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC1(C)OCCc2cc(C(=O)O)c(F)nc21
• InChI: InChI=1S/C35H45FN6O6S.C24H35N5O4S.C11H12FNO3/c1-33(2,3)48-32(44)42-21-22(20-34(42,4)5)14-15-26(25-11-8-9-17-37-25)38-27-12-10-13-28(39-27)49(45,46)41-31(43)24-19-23-16-18-47-35(6,7)29(23)40-30(24)36;1-23(2,3)33-22(30)29-16-17(15-24(29,4)5)12-13-19(18-9-6-7-14-26-18)27-20-10-8-11-21(28-20)34(25,31)32;1-11(2)8-6(3-4-16-11)5-7(10(14)15)9(12)13-8/h8-13,17,19,22,26H,14-16,18,20-21H2,1-7H3,(H,38,39)(H,41,43);6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,27,28)(H2,25,31,32);5H,3-4H2,1-2H3,(H,14,15)/t22-,26?;17-,19?;/m00./s1
• InChIKey: BZWVZGPJEYDYQE-RAWKSXKXSA-N
• XLogP: 11.73
• TPSA: 339.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.71
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid (CID 167547751) is tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc4c(nc3F)C(C)(C)OCC4)n2)c2ccccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC1(C)OCCc2cc(C(=O)O)c(F)nc21.

What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid?

The InChIKey is BZWVZGPJEYDYQE-RAWKSXKXSA-N. The full InChI is InChI=1S/C35H45FN6O6S.C24H35N5O4S.C11H12FNO3/c1-33(2,3)48-32(44)42-21-22(20-34(42,4)5)14-15-26(25-11-8-9-17-37-25)38-27-12-10-13-28(39-27)49(45,46)41-31(43)24-19-23-16-18-47-35(6,7)29(23)40-30(24)36;1-23(2,3)33-22(30)29-16-17(15-24(29,4)5)12-13-19(18-9-6-7-14-26-18)27-20-10-8-11-21(28-20)34(25,31)32;1-11(2)8-6(3-4-16-11)5-7(10(14)15)9(12)13-8/h8-13,17,19,22,26H,14-16,18,20-21H2,1-7H3,(H,38,39)(H,41,43);6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,27,28)(H2,25,31,32);5H,3-4H2,1-2H3,(H,14,15)/t22-,26?;17-,19?;/m00./s1.

What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid?

tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 1411.71 g/mol, XLogP of 11.73, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-fluoro-8,8-dimethyl-5,6-dihydropyrano[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 167547751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).