tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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

C59H77ClF6N14O10S2 — CID 158836088

About tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 158836088) has the molecular formula C59H77ClF6N14O10S2 and a molecular weight of 1355.93 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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: 158836088
• Molecular Formula: C59H77ClF6N14O10S2
• Molecular Weight: 1355.93 g/mol
• Exact Mass: 1354.50
• IUPAC Name: tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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)N1C[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3Cl)n2)CC1(C)C.CC1(C)C[C@@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3N1C2
• InChI: InChI=1S/C32H43ClF3N7O6S.C27H34F3N7O4S/c1-29(2,3)49-28(45)42-20-21(19-31(42,6)7)9-8-15-41-16-13-25(39-41)50(46,47)40-27(44)22-10-11-23(37-26(22)33)43-17-12-24(38-43)48-18-14-30(4,5)32(34,35)36;1-25(2,27(28,29)30)11-15-41-21-9-14-37(32-21)20-8-7-19-23(31-20)36-17-18(16-26(36,3)4)6-5-12-35-13-10-22(33-35)42(39,40)34-24(19)38/h10-13,16-17,21H,8-9,14-15,18-20H2,1-7H3,(H,40,44);7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,34,38)/t21-;18-/m00/s1
• InChIKey: IXQRMTVMCSRCTJ-WPNSFFRFSA-N
• XLogP: 10.75
• TPSA: 274.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.93
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 158836088) is tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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)N1C[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3Cl)n2)CC1(C)C.CC1(C)C[C@@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3N1C2.

What is the InChIKey of tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 IXQRMTVMCSRCTJ-WPNSFFRFSA-N. The full InChI is InChI=1S/C32H43ClF3N7O6S.C27H34F3N7O4S/c1-29(2,3)49-28(45)42-20-21(19-31(42,6)7)9-8-15-41-16-13-25(39-41)50(46,47)40-27(44)22-10-11-23(37-26(22)33)43-17-12-24(38-43)48-18-14-30(4,5)32(34,35)36;1-25(2,27(28,29)30)11-15-41-21-9-14-37(32-21)20-8-7-19-23(31-20)36-17-18(16-26(36,3)4)6-5-12-35-13-10-22(33-35)42(39,40)34-24(19)38/h10-13,16-17,21H,8-9,14-15,18-20H2,1-7H3,(H,40,44);7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,34,38)/t21-;18-/m00/s1.

What are the key properties of tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 1355.93 g/mol, XLogP of 10.75, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[3-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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 158836088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).