tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

C68H106F2N10O11S2 — CID 167569140

About tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167569140) has the molecular formula C68H106F2N10O11S2 and a molecular weight of 1341.78 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• PubChem CID: 167569140
• Molecular Formula: C68H106F2N10O11S2
• Molecular Weight: 1341.78 g/mol
• Exact Mass: 1340.75
• IUPAC Name: tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2F)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)CC(CNc1cccc(S(N)(=O)=O)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)c1ccc(C(=O)O)c(F)n1
• InChI: InChI=1S/C34H52FN5O5S.C24H42N4O4S.C10H12FNO2/c1-31(2,3)18-22(17-23-19-34(10,11)40(21-23)30(42)45-33(7,8)9)20-36-26-13-12-14-27(38-26)46(43,44)39-29(41)24-15-16-25(32(4,5)6)37-28(24)35;1-22(2,3)13-17(15-26-19-10-9-11-20(27-19)33(25,30)31)12-18-14-24(7,8)28(16-18)21(29)32-23(4,5)6;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h12-16,22-23H,17-21H2,1-11H3,(H,36,38)(H,39,41);9-11,17-18H,12-16H2,1-8H3,(H,26,27)(H2,25,30,31);4-5H,1-3H3,(H,13,14)/t22?,23-;17?,18-;/m00./s1
• InChIKey: FRDPKPZXAFTNDW-SSVBHZFRSA-N
• XLogP: 13.76
• TPSA: 295.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.78
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The IUPAC name of tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167569140) is tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2F)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)CC(CNc1cccc(S(N)(=O)=O)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)c1ccc(C(=O)O)c(F)n1.

What is the InChIKey of tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The InChIKey is FRDPKPZXAFTNDW-SSVBHZFRSA-N. The full InChI is InChI=1S/C34H52FN5O5S.C24H42N4O4S.C10H12FNO2/c1-31(2,3)18-22(17-23-19-34(10,11)40(21-23)30(42)45-33(7,8)9)20-36-26-13-12-14-27(38-26)46(43,44)39-29(41)24-15-16-25(32(4,5)6)37-28(24)35;1-22(2,3)13-17(15-26-19-10-9-11-20(27-19)33(25,30)31)12-18-14-24(7,8)28(16-18)21(29)32-23(4,5)6;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h12-16,22-23H,17-21H2,1-11H3,(H,36,38)(H,39,41);9-11,17-18H,12-16H2,1-8H3,(H,26,27)(H2,25,30,31);4-5H,1-3H3,(H,13,14)/t22?,23-;17?,18-;/m00./s1.

What are the key properties of tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 1341.78 g/mol, XLogP of 13.76, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-[[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[4,4-dimethyl-2-[[(6-sulfamoyl-2-pyridinyl)amino]methyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167569140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).