bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

C114H170F3N15O16S3 — CID 167589994

About bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167589994) has the molecular formula C114H170F3N15O16S3 and a molecular weight of 2159.90 g/mol. Its IUPAC name is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• PubChem CID: 167589994
• Molecular Formula: C114H170F3N15O16S3
• Molecular Weight: 2159.90 g/mol
• Exact Mass: 2158.21
• IUPAC Name: bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1
• InChI: InChI=1S/2C38H56FN5O5S.C28H46N4O4S.C10H12FNO2/c2*1-36(2,3)30-21-20-29(33(39)41-30)34(45)43-50(47,48)32-11-9-10-31(42-32)40-27(18-19-28(25-13-14-25)26-15-16-26)17-12-24-22-38(7,8)44(23-24)35(46)49-37(4,5)6;1-27(2,3)36-26(33)32-18-19(17-28(32,4)5)9-14-22(15-16-23(20-10-11-20)21-12-13-21)30-24-7-6-8-25(31-24)37(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*9-11,20-21,24-28H,12-19,22-23H2,1-8H3,(H,40,42)(H,43,45);6-8,19-23H,9-18H2,1-5H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,22?;/m000./s1
• InChIKey: IHQQIOHMZDPIRF-DBRSIGEGSA-N
• XLogP: 23.45
• TPSA: 425.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2159.90
LogP ≤ 5	23.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167589994) is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The canonical SMILES for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2CC2)C2CC2)Nc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.

What is the InChIKey of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The InChIKey is IHQQIOHMZDPIRF-DBRSIGEGSA-N. The full InChI is InChI=1S/2C38H56FN5O5S.C28H46N4O4S.C10H12FNO2/c2*1-36(2,3)30-21-20-29(33(39)41-30)34(45)43-50(47,48)32-11-9-10-31(42-32)40-27(18-19-28(25-13-14-25)26-15-16-26)17-12-24-22-38(7,8)44(23-24)35(46)49-37(4,5)6;1-27(2,3)36-26(33)32-18-19(17-28(32,4)5)9-14-22(15-16-23(20-10-11-20)21-12-13-21)30-24-7-6-8-25(31-24)37(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*9-11,20-21,24-28H,12-19,22-23H2,1-8H3,(H,40,42)(H,43,45);6-8,19-23H,9-18H2,1-5H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,22?;/m000./s1.

What are the key properties of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 2159.90 g/mol, XLogP of 23.45, 38 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6,6-dicyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-4-[6,6-dicyclopropyl-3-[(6-sulfamoyl-2-pyridinyl)amino]hexyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167589994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).