tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C68H94Cl2N14O13S2 — CID 158282659

About tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 158282659) has the molecular formula C68H94Cl2N14O13S2 and a molecular weight of 1450.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 158282659
• Molecular Formula: C68H94Cl2N14O13S2
• Molecular Weight: 1450.62 g/mol
• Exact Mass: 1448.59
• IUPAC Name: tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CCCNc2ccnc(S(N)(=O)=O)c2)CC1(C)C.CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cc(NCCCC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)ccn4)c(Cl)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1
• InChI: InChI=1S/C34H46ClN7O6S.C19H32N4O4S.C15H16ClN3O3/c1-32(2,3)48-31(44)41-22-23(21-33(41,4)5)8-7-16-36-24-11-17-37-28(20-24)49(45,46)40-30(43)25-9-10-26(38-29(25)35)42-18-12-27(39-42)47-19-15-34(6)13-14-34;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)7-6-9-21-15-8-10-22-16(11-15)28(20,25)26;1-15(5-6-15)7-9-22-12-4-8-19(18-12)11-3-2-10(14(20)21)13(16)17-11/h9-12,17-18,20,23H,7-8,13-16,19,21-22H2,1-6H3,(H,36,37)(H,40,43);8,10-11,14H,6-7,9,12-13H2,1-5H3,(H,21,22)(H2,20,25,26);2-4,8H,5-7,9H2,1H3,(H,20,21)
• InChIKey: GKJZUHAJQRSLAW-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 349.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.62
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 158282659) is tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(CCCNc2ccnc(S(N)(=O)=O)c2)CC1(C)C.CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cc(NCCCC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)ccn4)c(Cl)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?

The InChIKey is GKJZUHAJQRSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN7O6S.C19H32N4O4S.C15H16ClN3O3/c1-32(2,3)48-31(44)41-22-23(21-33(41,4)5)8-7-16-36-24-11-17-37-28(20-24)49(45,46)40-30(43)25-9-10-26(38-29(25)35)42-18-12-27(39-42)47-19-15-34(6)13-14-34;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)7-6-9-21-15-8-10-22-16(11-15)28(20,25)26;1-15(5-6-15)7-9-22-12-4-8-19(18-12)11-3-2-10(14(20)21)13(16)17-11/h9-12,17-18,20,23H,7-8,13-16,19,21-22H2,1-6H3,(H,36,37)(H,40,43);8,10-11,14H,6-7,9,12-13H2,1-5H3,(H,21,22)(H2,20,25,26);2-4,8H,5-7,9H2,1H3,(H,20,21).

What are the key properties of tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?

tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1450.62 g/mol, XLogP of 12.38, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(2-sulfamoyl-4-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158282659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).