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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane

C85H116F2N12O15S2 — CID 167687129

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane (PubChem CID 167687129) has the molecular formula C85H116F2N12O15S2 and a molecular weight of 1648.06 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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane.

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane
• PubChem CID: 167687129
• Molecular Formula: C85H116F2N12O15S2
• Molecular Weight: 1648.06 g/mol
• Exact Mass: 1646.81
• 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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane
• SMILES: C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1
• InChI: InChI=1S/C42H55FN6O7S.C32H45N5O6S.C10H12FNO2.CH4/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;1-31(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;/h9-16,18,20-21,29,32H,17,19,22-27H2,1-8H3,(H,44,46)(H,47,50);6-13,16,24,26H,14-15,17-22H2,1-5H3,(H,34,35)(H2,33,40,41);4-5H,1-3H3,(H,13,14);1H4/t29-,32?;24-,26?;;/m00../s1
• InChIKey: WJKUOHRPDDYOMH-DMZJACPYSA-N
• XLogP: 15.74
• TPSA: 354.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.06
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane?

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane (CID 167687129) 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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane.

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane?

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane is C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane?

The InChIKey is WJKUOHRPDDYOMH-DMZJACPYSA-N. The full InChI is InChI=1S/C42H55FN6O7S.C32H45N5O6S.C10H12FNO2.CH4/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;1-31(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;/h9-16,18,20-21,29,32H,17,19,22-27H2,1-8H3,(H,44,46)(H,47,50);6-13,16,24,26H,14-15,17-22H2,1-5H3,(H,34,35)(H2,33,40,41);4-5H,1-3H3,(H,13,14);1H4/t29-,32?;24-,26?;;/m00../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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane?

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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane has a molecular weight of 1648.06 g/mol, XLogP of 15.74, 21 rotatable bonds, 5 hydrogen bond donors, and 20 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]-3,6-dihydro-2H-pyridine-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]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;methane is sourced from PubChem (CID 167687129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).