6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate

C68H80Cl2F6N10O13S2 — CID 167633904

About 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate

6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate (PubChem CID 167633904) has the molecular formula C68H80Cl2F6N10O13S2 and a molecular weight of 1494.47 g/mol. Its IUPAC name is 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate.

Molecular Properties

• Compound Name: 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
• PubChem CID: 167633904
• Molecular Formula: C68H80Cl2F6N10O13S2
• Molecular Weight: 1494.47 g/mol
• Exact Mass: 1492.46
• IUPAC Name: 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
• SMILES: CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1
• InChI: InChI=1S/C34H39ClF3N5O6S.C24H29F3N4O5S.C10H12ClNO2/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);4-5H,1-3H3,(H,13,14)/t20-,24?;15-,18?;/m00./s1
• InChIKey: OESYUKRMUHVHOY-IVRJFXKCSA-N
• XLogP: 12.82
• TPSA: 329.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.47
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?

The IUPAC name of 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate (CID 167633904) is 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate.

What is the SMILES notation for 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?

The canonical SMILES for 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate is CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.

What is the InChIKey of 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?

The InChIKey is OESYUKRMUHVHOY-IVRJFXKCSA-N. The full InChI is InChI=1S/C34H39ClF3N5O6S.C24H29F3N4O5S.C10H12ClNO2/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);4-5H,1-3H3,(H,13,14)/t20-,24?;15-,18?;/m00./s1.

What are the key properties of 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?

6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate has a molecular weight of 1494.47 g/mol, XLogP of 12.82, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate is sourced from PubChem (CID 167633904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).