tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C61H77ClF6N14O10S2 — CID 157276356

About tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 157276356) has the molecular formula C61H77ClF6N14O10S2 and a molecular weight of 1379.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• PubChem CID: 157276356
• Molecular Formula: C61H77ClF6N14O10S2
• Molecular Weight: 1379.95 g/mol
• Exact Mass: 1378.50
• IUPAC Name: tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• SMILES: CC(C)(C)OC(=O)N1CC(CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C33H43ClF3N7O6S.C28H34F3N7O4S/c1-30(2,3)50-29(46)43-21-22(20-31(43,4)5)8-6-16-42-17-12-26(40-42)51(47,48)41-28(45)23-9-10-24(38-27(23)34)44-18-11-25(39-44)49-19-7-13-32(14-15-32)33(35,36)37;1-26(2)17-19-5-3-13-36-14-9-23(34-36)43(40,41)35-25(39)20-6-7-21(32-24(20)37(26)18-19)38-15-8-22(33-38)42-16-4-10-27(11-12-27)28(29,30)31/h9-12,17-18,22H,6-8,13-16,19-21H2,1-5H3,(H,41,45);6-9,14-15,19H,3-5,10-13,16-18H2,1-2H3,(H,35,39)
• InChIKey: AZDMILWTLZVYKM-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 274.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.95
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
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-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The IUPAC name of tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 157276356) is tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

What is the SMILES notation for tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The canonical SMILES for tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC(C)(C)OC(=O)N1CC(CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.

What is the InChIKey of tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The InChIKey is AZDMILWTLZVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF3N7O6S.C28H34F3N7O4S/c1-30(2,3)50-29(46)43-21-22(20-31(43,4)5)8-6-16-42-17-12-26(40-42)51(47,48)41-28(45)23-9-10-24(38-27(23)34)44-18-11-25(39-44)49-19-7-13-32(14-15-32)33(35,36)37;1-26(2)17-19-5-3-13-36-14-9-23(34-36)43(40,41)35-25(39)20-6-7-21(32-24(20)37(26)18-19)38-15-8-22(33-38)42-16-4-10-27(11-12-27)28(29,30)31/h9-12,17-18,22H,6-8,13-16,19-21H2,1-5H3,(H,41,45);6-9,14-15,19H,3-5,10-13,16-18H2,1-2H3,(H,35,39).

What are the key properties of tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 1379.95 g/mol, XLogP of 11.04, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 157276356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).