tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid

C48H65Cl4N9O9S2 — CID 158241706

About tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid

tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid (PubChem CID 158241706) has the molecular formula C48H65Cl4N9O9S2 and a molecular weight of 1118.05 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid
• PubChem CID: 158241706
• Molecular Formula: C48H65Cl4N9O9S2
• Molecular Weight: 1118.05 g/mol
• Exact Mass: 1115.31
• IUPAC Name: tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid
• SMILES: CC(CCC1CCC(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2Cl)n1.CC(CCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1.O=C(O)c1ccc(Cl)nc1Cl
• InChI: InChI=1S/C22H28Cl2N4O3S.C20H34N4O4S.C6H3Cl2NO2/c1-14(7-8-15-11-12-22(2,3)13-15)25-18-5-4-6-19(27-18)32(30,31)28-21(29)16-9-10-17(23)26-20(16)24;1-14(22-16-8-7-9-17(23-16)29(21,26)27)10-11-15-12-20(5,6)24(13-15)18(25)28-19(2,3)4;7-4-2-1-3(6(10)11)5(8)9-4/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,25,27)(H,28,29);7-9,14-15H,10-13H2,1-6H3,(H,22,23)(H2,21,26,27);1-2H,(H,10,11)
• InChIKey: GFPRGWCAASEZGF-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 265.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.05
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid (CID 158241706) is tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid is CC(CCC1CCC(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2Cl)n1.CC(CCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1.O=C(O)c1ccc(Cl)nc1Cl.

What is the InChIKey of tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid?

The InChIKey is GFPRGWCAASEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3S.C20H34N4O4S.C6H3Cl2NO2/c1-14(7-8-15-11-12-22(2,3)13-15)25-18-5-4-6-19(27-18)32(30,31)28-21(29)16-9-10-17(23)26-20(16)24;1-14(22-16-8-7-9-17(23-16)29(21,26)27)10-11-15-12-20(5,6)24(13-15)18(25)28-19(2,3)4;7-4-2-1-3(6(10)11)5(8)9-4/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,25,27)(H,28,29);7-9,14-15H,10-13H2,1-6H3,(H,22,23)(H2,21,26,27);1-2H,(H,10,11).

What are the key properties of tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid?

tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid has a molecular weight of 1118.05 g/mol, XLogP of 10.74, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 158241706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).