tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C65H88Cl2N14O10S2 — CID 157463363

About tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 157463363) has the molecular formula C65H88Cl2N14O10S2 and a molecular weight of 1360.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 157463363
• Molecular Formula: C65H88Cl2N14O10S2
• Molecular Weight: 1360.55 g/mol
• Exact Mass: 1358.56
• IUPAC Name: tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)n4)c(Cl)n3)c2)CC1.CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)c2)CC1
• InChI: InChI=1S/C35H48ClN7O6S.C30H40ClN7O4S/c1-33(2,3)49-32(45)42-22-24(20-34(42,4)5)10-7-8-18-37-27-11-9-12-29(39-27)50(46,47)41-31(44)26-13-14-28(40-30(26)36)43-23-25(21-38-43)48-19-17-35(6)15-16-35;1-29(2)17-21(18-33-29)7-4-5-15-32-24-8-6-9-26(35-24)43(40,41)37-28(39)23-10-11-25(36-27(23)31)38-20-22(19-34-38)42-16-14-30(3)12-13-30/h9,11-14,21,23-24H,7-8,10,15-20,22H2,1-6H3,(H,37,39)(H,41,44);6,8-11,19-21,33H,4-5,7,12-18H2,1-3H3,(H,32,35)(H,37,39)
• InChIKey: BUEOASAQURLXQE-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 297.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.55
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 157463363) is tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)n4)c(Cl)n3)c2)CC1.CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is BUEOASAQURLXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN7O6S.C30H40ClN7O4S/c1-33(2,3)49-32(45)42-22-24(20-34(42,4)5)10-7-8-18-37-27-11-9-12-29(39-27)50(46,47)41-31(44)26-13-14-28(40-30(26)36)43-23-25(21-38-43)48-19-17-35(6)15-16-35;1-29(2)17-21(18-33-29)7-4-5-15-32-24-8-6-9-26(35-24)43(40,41)37-28(39)23-10-11-25(36-27(23)31)38-20-22(19-34-38)42-16-14-30(3)12-13-30/h9,11-14,21,23-24H,7-8,10,15-20,22H2,1-6H3,(H,37,39)(H,41,44);6,8-11,19-21,33H,4-5,7,12-18H2,1-3H3,(H,32,35)(H,37,39).

What are the key properties of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 1360.55 g/mol, XLogP of 11.59, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157463363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).