tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C33H43ClF3N7O4S — CID 139428356

About tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428356) has the molecular formula C33H43ClF3N7O4S and a molecular weight of 726.27 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139428356
• Molecular Formula: C33H43ClF3N7O4S
• Molecular Weight: 726.27 g/mol
• Exact Mass: 725.27
• IUPAC Name: tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: Cc1c(SNC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)cnn1CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1
• InChI: InChI=1S/C33H43ClF3N7O4S/c1-21-24(19-38-43(21)15-7-8-22-18-31(5,6)42(20-22)29(46)48-30(2,3)4)49-41-28(45)23-9-10-25(39-27(23)34)44-16-11-26(40-44)47-17-14-32(12-13-32)33(35,36)37/h9-11,16,19,22H,7-8,12-15,17-18,20H2,1-6H3,(H,41,45)
• InChIKey: IGMAIEBZBMQHAQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 116.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.27
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428356) is tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is Cc1c(SNC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)cnn1CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is IGMAIEBZBMQHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF3N7O4S/c1-21-24(19-38-43(21)15-7-8-22-18-31(5,6)42(20-22)29(46)48-30(2,3)4)49-41-28(45)23-9-10-25(39-27(23)34)44-16-11-26(40-44)47-17-14-32(12-13-32)33(35,36)37/h9-11,16,19,22H,7-8,12-15,17-18,20H2,1-6H3,(H,41,45).

What are the key properties of tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 726.27 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-5-methylpyrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).