SVODQWLQNCGPQM-UHFFFAOYSA-N

C₃₄H₄₃ClF₃N₇O₆S — CID 139389154

About SVODQWLQNCGPQM-UHFFFAOYSA-N

SVODQWLQNCGPQM-UHFFFAOYSA-N (PubChem CID 139389154) has the molecular formula C₃₄H₄₃ClF₃N₇O₆S and a molecular weight of 770.28 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: SVODQWLQNCGPQM-UHFFFAOYSA-N
• PubChem CID: 139389154
• Molecular Formula: C₃₄H₄₃ClF₃N₇O₆S
• Molecular Weight: 770.28 g/mol
• Exact Mass: 769.26
• IUPAC Name: tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C34H43ClF3N7O6S/c1-31(2,3)51-30(47)44-21-22(20-32(44,4)5)12-17-39-24-8-6-9-27(40-24)52(48,49)43-29(46)23-10-11-25(41-28(23)35)45-18-13-26(42-45)50-19-7-14-33(15-16-33)34(36,37)38/h6,8-11,13,18,22H,7,12,14-17,19-21H2,1-5H3,(H,39,40)(H,43,46)
• InChIKey: SVODQWLQNCGPQM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.28
LogP ≤ 5	6.77
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'}

Frequently Asked Questions

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

The IUPAC name of SVODQWLQNCGPQM-UHFFFAOYSA-N (CID 139389154) is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for SVODQWLQNCGPQM-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.

What is the InChIKey of SVODQWLQNCGPQM-UHFFFAOYSA-N?

The InChIKey is SVODQWLQNCGPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClF3N7O6S/c1-31(2,3)51-30(47)44-21-22(20-32(44,4)5)12-17-39-24-8-6-9-27(40-24)52(48,49)43-29(46)23-10-11-25(41-28(23)35)45-18-13-26(42-45)50-19-7-14-33(15-16-33)34(36,37)38/h6,8-11,13,18,22H,7,12,14-17,19-21H2,1-5H3,(H,39,40)(H,43,46).

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

SVODQWLQNCGPQM-UHFFFAOYSA-N has a molecular weight of 770.28 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for SVODQWLQNCGPQM-UHFFFAOYSA-N is sourced from PubChem (CID 139389154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389154 — identifiers, structure, computed properties (public domain)

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