6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C57H62Br2Cl2F6N12O8S2 — CID 167667730

About 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167667730) has the molecular formula C57H62Br2Cl2F6N12O8S2 and a molecular weight of 1452.03 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 167667730
• Molecular Formula: C57H62Br2Cl2F6N12O8S2
• Molecular Weight: 1452.03 g/mol
• Exact Mass: 1448.19
• IUPAC Name: 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1
• InChI: InChI=1S/C31H35BrClF3N6O5S.C26H27BrClF3N6O3S/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;1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43);3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38)/t;15-,18?/m.1/s1
• InChIKey: SWOMVQQKIWSAPG-HMPMRQKCSA-N
• XLogP: 13.14
• TPSA: 269.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.03
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167667730) is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1.

What is the InChIKey of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is SWOMVQQKIWSAPG-HMPMRQKCSA-N. The full InChI is InChI=1S/C31H35BrClF3N6O5S.C26H27BrClF3N6O3S/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;1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43);3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38)/t;15-,18?/m.1/s1.

What are the key properties of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 1452.03 g/mol, XLogP of 13.14, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167667730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).