tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

C74H94Cl2F4N14O13S2 — CID 159680901

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 159680901) has the molecular formula C74H94Cl2F4N14O13S2 and a molecular weight of 1598.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 159680901
• Molecular Formula: C74H94Cl2F4N14O13S2
• Molecular Weight: 1598.68 g/mol
• Exact Mass: 1596.59
• IUPAC Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl
• InChI: InChI=1S/C37H46ClF2N7O6S.C19H30F2N4O4S.C18H18ClN3O3/c1-33(2,3)53-32(49)46-21-23(19-34(46,4)5)20-37(39,40)22-41-26-7-6-8-29(42-26)54(50,51)45-31(48)24-9-10-27(43-30(24)38)47-17-11-28(44-47)52-18-12-25-35(13-14-35)36(25)15-16-36;1-17(2,3)29-16(26)25-11-13(9-18(25,4)5)10-19(20,21)12-23-14-7-6-8-15(24-14)30(22,27)28;19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h6-11,17,23,25H,12-16,18-22H2,1-5H3,(H,41,42)(H,45,48);6-8,13H,9-12H2,1-5H3,(H,23,24)(H2,22,27,28);1-3,9,12H,4-8,10H2,(H,23,24)
• InChIKey: MVEUKQGHIALCPC-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 349.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.68
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (CID 159680901) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl.

What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?

The InChIKey is MVEUKQGHIALCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClF2N7O6S.C19H30F2N4O4S.C18H18ClN3O3/c1-33(2,3)53-32(49)46-21-23(19-34(46,4)5)20-37(39,40)22-41-26-7-6-8-29(42-26)54(50,51)45-31(48)24-9-10-27(43-30(24)38)47-17-11-28(44-47)52-18-12-25-35(13-14-35)36(25)15-16-36;1-17(2,3)29-16(26)25-11-13(9-18(25,4)5)10-19(20,21)12-23-14-7-6-8-15(24-14)30(22,27)28;19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h6-11,17,23,25H,12-16,18-22H2,1-5H3,(H,41,42)(H,45,48);6-8,13H,9-12H2,1-5H3,(H,23,24)(H2,22,27,28);1-3,9,12H,4-8,10H2,(H,23,24).

What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1598.68 g/mol, XLogP of 13.65, 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-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159680901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).