ZNDVPHQTJJACFM-UHFFFAOYSA-N

C₃₅H₄₃ClF₃N₅O₇S — CID 139389159

About ZNDVPHQTJJACFM-UHFFFAOYSA-N

ZNDVPHQTJJACFM-UHFFFAOYSA-N (PubChem CID 139389159) has the molecular formula C₃₅H₄₃ClF₃N₅O₇S and a molecular weight of 770.27 g/mol. Its IUPAC name is tert-butyl 5-[3-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenoxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ZNDVPHQTJJACFM-UHFFFAOYSA-N
• PubChem CID: 139389159
• Molecular Formula: C₃₅H₄₃ClF₃N₅O₇S
• Molecular Weight: 770.27 g/mol
• Exact Mass: 769.25
• IUPAC Name: tert-butyl 5-[3-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenoxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CCC1(C)C
• InChI: InChI=1S/C35H43ClF3N5O7S/c1-32(2,3)51-31(46)44-23(13-15-33(44,4)5)8-7-20-49-24-9-6-10-25(22-24)52(47,48)42-30(45)26-11-12-27(40-29(26)36)43-19-14-28(41-43)50-21-18-34(16-17-34)35(37,38)39/h6,9-12,14,19,22-23H,7-8,13,15-18,20-21H2,1-5H3,(H,42,45)
• InChIKey: ZNDVPHQTJJACFM-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 141.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.27
LogP ≤ 5	7.49
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZNDVPHQTJJACFM-UHFFFAOYSA-N?

The IUPAC name of ZNDVPHQTJJACFM-UHFFFAOYSA-N (CID 139389159) is tert-butyl 5-[3-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenoxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for ZNDVPHQTJJACFM-UHFFFAOYSA-N?

The canonical SMILES for ZNDVPHQTJJACFM-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1C(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CCC1(C)C.

What is the InChIKey of ZNDVPHQTJJACFM-UHFFFAOYSA-N?

The InChIKey is ZNDVPHQTJJACFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClF3N5O7S/c1-32(2,3)51-31(46)44-23(13-15-33(44,4)5)8-7-20-49-24-9-6-10-25(22-24)52(47,48)42-30(45)26-11-12-27(40-29(26)36)43-19-14-28(41-43)50-21-18-34(16-17-34)35(37,38)39/h6,9-12,14,19,22-23H,7-8,13,15-18,20-21H2,1-5H3,(H,42,45).

What are the key properties of ZNDVPHQTJJACFM-UHFFFAOYSA-N?

ZNDVPHQTJJACFM-UHFFFAOYSA-N has a molecular weight of 770.27 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ZNDVPHQTJJACFM-UHFFFAOYSA-N is sourced from PubChem (CID 139389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389159 — identifiers, structure, computed properties (public domain)

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