tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C37H46ClN7O5S — CID 139428725

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428725) has the molecular formula C37H46ClN7O5S and a molecular weight of 736.34 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139428725
• Molecular Formula: C37H46ClN7O5S
• Molecular Weight: 736.34 g/mol
• Exact Mass: 735.30
• IUPAC Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(OCC(=O)C5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C37H46ClN7O5S/c1-34(2,3)50-33(48)44-21-23(20-35(44,4)5)8-7-18-39-26-9-6-10-29(40-26)51-43-32(47)24-11-12-27(41-31(24)38)45-19-13-28(42-45)49-22-25(46)30-36(14-15-36)37(30)16-17-37/h6,9-13,19,23,30H,7-8,14-18,20-22H2,1-5H3,(H,39,40)(H,43,47)
• InChIKey: ZPGIUSLHHBOWBC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.34
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428725) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(OCC(=O)C5C6(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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is ZPGIUSLHHBOWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN7O5S/c1-34(2,3)50-33(48)44-21-23(20-35(44,4)5)8-7-18-39-26-9-6-10-29(40-26)51-43-32(47)24-11-12-27(41-31(24)38)45-19-13-28(42-45)49-22-25(46)30-36(14-15-36)37(30)16-17-37/h6,9-13,19,23,30H,7-8,14-18,20-22H2,1-5H3,(H,39,40)(H,43,47).

What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 736.34 g/mol, XLogP of 7.12, 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-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).