tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C34H45ClF3N7O4S — CID 139428301

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428301) has the molecular formula C34H45ClF3N7O4S and a molecular weight of 740.29 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139428301
• Molecular Formula: C34H45ClF3N7O4S
• Molecular Weight: 740.29 g/mol
• Exact Mass: 739.29
• IUPAC Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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(OCCC(C)(C)C(F)(F)F)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C34H45ClF3N7O4S/c1-31(2,3)49-30(47)44-21-22(20-33(44,6)7)10-9-17-39-24-11-8-12-27(40-24)50-43-29(46)23-13-14-25(41-28(23)35)45-18-15-26(42-45)48-19-16-32(4,5)34(36,37)38/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,39,40)(H,43,46)
• InChIKey: HLKMVMYDHYKNCA-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.29
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428301) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)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(OCCC(C)(C)C(F)(F)F)n4)nc3Cl)n2)CC1(C)C.

What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is HLKMVMYDHYKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClF3N7O4S/c1-31(2,3)49-30(47)44-21-22(20-33(44,6)7)10-9-17-39-24-11-8-12-27(40-24)50-43-29(46)23-13-14-25(41-28(23)35)45-18-15-26(42-45)48-19-16-32(4,5)34(36,37)38/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,39,40)(H,43,46).

What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)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-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 740.29 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).