6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate

C62H72Br2Cl2F6N12O11S2 — CID 167655591

About 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate

6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate (PubChem CID 167655591) has the molecular formula C62H72Br2Cl2F6N12O11S2 and a molecular weight of 1570.17 g/mol. Its IUPAC name is 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate
• PubChem CID: 167655591
• Molecular Formula: C62H72Br2Cl2F6N12O11S2
• Molecular Weight: 1570.17 g/mol
• Exact Mass: 1566.25
• IUPAC Name: 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.O=C(O)c1ccc(Br)nc1Cl
• InChI: InChI=1S/C31H35BrClF3N6O5S.C25H34F3N5O4S.C6H3BrClNO2/c1-29(2,3)47-28(44)42-17-18(16-30(42,4)5)12-14-21(20-8-6-9-22(37-20)31(34,35)36)38-24-10-7-11-25(40-24)48(45,46)41-27(43)19-13-15-23(32)39-26(19)33;1-23(2,3)37-22(34)33-15-16(14-24(33,4)5)12-13-18(17-8-6-9-19(30-17)25(26,27)28)31-20-10-7-11-21(32-20)38(29,35)36;7-4-2-1-3(6(10)11)5(8)9-4/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43);6-11,16,18H,12-15H2,1-5H3,(H,31,32)(H2,29,35,36);1-2H,(H,10,11)/t18-,21?;16-,18?;/m00./s1
• InChIKey: RFBKZPHDNRTHIN-PUWYEUHNSA-N
• XLogP: 14.70
• TPSA: 321.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.17
LogP ≤ 5	14.70
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-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate?

The IUPAC name of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate (CID 167655591) is 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.O=C(O)c1ccc(Br)nc1Cl.

What is the InChIKey of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate?

The InChIKey is RFBKZPHDNRTHIN-PUWYEUHNSA-N. The full InChI is InChI=1S/C31H35BrClF3N6O5S.C25H34F3N5O4S.C6H3BrClNO2/c1-29(2,3)47-28(44)42-17-18(16-30(42,4)5)12-14-21(20-8-6-9-22(37-20)31(34,35)36)38-24-10-7-11-25(40-24)48(45,46)41-27(43)19-13-15-23(32)39-26(19)33;1-23(2,3)37-22(34)33-15-16(14-24(33,4)5)12-13-18(17-8-6-9-19(30-17)25(26,27)28)31-20-10-7-11-21(32-20)38(29,35)36;7-4-2-1-3(6(10)11)5(8)9-4/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43);6-11,16,18H,12-15H2,1-5H3,(H,31,32)(H2,29,35,36);1-2H,(H,10,11)/t18-,21?;16-,18?;/m00./s1.

What are the key properties of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate?

6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate has a molecular weight of 1570.17 g/mol, XLogP of 14.70, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167655591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).