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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate

C₃₇H₄₇ClFN₇O₆S — CID 139389186

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389186) has the molecular formula C₃₇H₄₇ClFN₇O₆S and a molecular weight of 772.34 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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139389186
• Molecular Formula: C₃₇H₄₇ClFN₇O₆S
• Molecular Weight: 772.34 g/mol
• Exact Mass: 771.30
• 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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C37H47ClFN7O6S/c1-34(2,3)52-33(48)45-22-23(20-35(45,4)5)19-24(39)21-40-27-7-6-8-30(41-27)53(49,50)44-32(47)25-9-10-28(42-31(25)38)46-17-11-29(43-46)51-18-12-26-36(13-14-36)37(26)15-16-37/h6-11,17,23-24,26H,12-16,18-22H2,1-5H3,(H,40,41)(H,44,47)
• InChIKey: NWWHGCQAEUWOKQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.34
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389186) 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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C.

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is NWWHGCQAEUWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClFN7O6S/c1-34(2,3)52-33(48)45-22-23(20-35(45,4)5)19-24(39)21-40-27-7-6-8-30(41-27)53(49,50)44-32(47)25-9-10-28(42-31(25)38)46-17-11-29(43-46)51-18-12-26-36(13-14-36)37(26)15-16-37/h6-11,17,23-24,26H,12-16,18-22H2,1-5H3,(H,40,41)(H,44,47).

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 772.34 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389186 — identifiers, structure, computed properties (public domain)

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