benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

C121H165F3N18O20S3 — CID 167653257

About benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167653257) has the molecular formula C121H165F3N18O20S3 and a molecular weight of 2344.95 g/mol. Its IUPAC name is benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• PubChem CID: 167653257
• Molecular Formula: C121H165F3N18O20S3
• Molecular Weight: 2344.95 g/mol
• Exact Mass: 2343.16
• IUPAC Name: benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CN1
• InChI: InChI=1S/C42H57FN6O7S.C37H49FN6O5S.C32H47N5O6S.C10H12FNO2/c1-40(2,3)33-20-18-31(36(43)45-33)37(50)47-57(53,54)35-16-12-15-34(46-35)44-32(19-17-29-25-42(7,8)49(26-29)39(52)56-41(4,5)6)30-21-23-48(24-22-30)38(51)55-27-28-13-10-9-11-14-28;1-36(2,3)30-17-15-28(33(38)41-30)34(45)43-50(47,48)32-13-9-12-31(42-32)40-29(16-14-26-22-37(4,5)39-23-26)27-18-20-44(21-19-27)35(46)49-24-25-10-7-6-8-11-25;1-31(2,3)43-30(39)37-21-24(20-32(37,4)5)14-15-26(34-27-12-9-13-28(35-27)44(33,40)41)25-16-18-36(19-17-25)29(38)42-22-23-10-7-6-8-11-23;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9-16,18,20,29-30,32H,17,19,21-27H2,1-8H3,(H,44,46)(H,47,50);6-13,15,17,26-27,29,39H,14,16,18-24H2,1-5H3,(H,40,42)(H,43,45);6-13,24-26H,14-22H2,1-5H3,(H,34,35)(H2,33,40,41);4-5H,1-3H3,(H,13,14)/t29-,32?;26-,29?;24-,26?;/m000./s1
• InChIKey: QWRJAJIOWNSTAZ-KNOXGCMNSA-N
• XLogP: 21.30
• TPSA: 497.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.95
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The IUPAC name of benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167653257) is benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The canonical SMILES for benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CN1.

What is the InChIKey of benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The InChIKey is QWRJAJIOWNSTAZ-KNOXGCMNSA-N. The full InChI is InChI=1S/C42H57FN6O7S.C37H49FN6O5S.C32H47N5O6S.C10H12FNO2/c1-40(2,3)33-20-18-31(36(43)45-33)37(50)47-57(53,54)35-16-12-15-34(46-35)44-32(19-17-29-25-42(7,8)49(26-29)39(52)56-41(4,5)6)30-21-23-48(24-22-30)38(51)55-27-28-13-10-9-11-14-28;1-36(2,3)30-17-15-28(33(38)41-30)34(45)43-50(47,48)32-13-9-12-31(42-32)40-29(16-14-26-22-37(4,5)39-23-26)27-18-20-44(21-19-27)35(46)49-24-25-10-7-6-8-11-25;1-31(2,3)43-30(39)37-21-24(20-32(37,4)5)14-15-26(34-27-12-9-13-28(35-27)44(33,40)41)25-16-18-36(19-17-25)29(38)42-22-23-10-7-6-8-11-23;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9-16,18,20,29-30,32H,17,19,21-27H2,1-8H3,(H,44,46)(H,47,50);6-13,15,17,26-27,29,39H,14,16,18-24H2,1-5H3,(H,40,42)(H,43,45);6-13,24-26H,14-22H2,1-5H3,(H,34,35)(H2,33,40,41);4-5H,1-3H3,(H,13,14)/t29-,32?;26-,29?;24-,26?;/m000./s1.

What are the key properties of benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 2344.95 g/mol, XLogP of 21.30, 32 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]piperidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167653257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).