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

C63H80Br2Cl2N12O8S2 — CID 167533465

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

6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167533465) has the molecular formula C63H80Br2Cl2N12O8S2 and a molecular weight of 1428.26 g/mol. Its IUPAC name is 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 167533465
• Molecular Formula: C63H80Br2Cl2N12O8S2
• Molecular Weight: 1428.26 g/mol
• Exact Mass: 1424.34
• IUPAC Name: 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CN1
• InChI: InChI=1S/C34H44BrClN6O5S.C29H36BrClN6O3S/c1-32(2,3)22-16-17-37-25(18-22)24(14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6)38-27-10-9-11-28(40-27)48(45,46)41-30(43)23-13-15-26(35)39-29(23)36;1-28(2,3)19-13-14-32-22(15-19)21(11-9-18-16-29(4,5)33-17-18)34-24-7-6-8-25(36-24)41(39,40)37-27(38)20-10-12-23(30)35-26(20)31/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);6-8,10,12-15,18,21,33H,9,11,16-17H2,1-5H3,(H,34,36)(H,37,38)/t21-,24?;18-,21?/m01/s1
• InChIKey: AGTSBTFIHNGHPN-XNUWTLSYSA-N
• XLogP: 13.70
• 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	1428.26
LogP ≤ 5	13.70
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-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167533465) is 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CN1.

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

The InChIKey is AGTSBTFIHNGHPN-XNUWTLSYSA-N. The full InChI is InChI=1S/C34H44BrClN6O5S.C29H36BrClN6O3S/c1-32(2,3)22-16-17-37-25(18-22)24(14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6)38-27-10-9-11-28(40-27)48(45,46)41-30(43)23-13-15-26(35)39-29(23)36;1-28(2,3)19-13-14-32-22(15-19)21(11-9-18-16-29(4,5)33-17-18)34-24-7-6-8-25(36-24)41(39,40)37-27(38)20-10-12-23(30)35-26(20)31/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);6-8,10,12-15,18,21,33H,9,11,16-17H2,1-5H3,(H,34,36)(H,37,38)/t21-,24?;18-,21?/m01/s1.

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

6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 1428.26 g/mol, XLogP of 13.70, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3R)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloropyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167533465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).