GDHKCOUQFCZBLN-UHFFFAOYSA-N

C₃₃H₄₁ClF₃N₇O₇S — CID 139389204

About GDHKCOUQFCZBLN-UHFFFAOYSA-N

GDHKCOUQFCZBLN-UHFFFAOYSA-N (PubChem CID 139389204) has the molecular formula C₃₃H₄₁ClF₃N₇O₇S and a molecular weight of 772.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: GDHKCOUQFCZBLN-UHFFFAOYSA-N
• PubChem CID: 139389204
• Molecular Formula: C₃₃H₄₁ClF₃N₇O₇S
• Molecular Weight: 772.25 g/mol
• Exact Mass: 771.24
• IUPAC Name: tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C33H41ClF3N7O7S/c1-30(2,3)51-29(46)43-20-21(19-31(43,4)5)49-18-15-38-23-7-6-8-26(39-23)52(47,48)42-28(45)22-9-10-24(40-27(22)34)44-16-11-25(41-44)50-17-14-32(12-13-32)33(35,36)37/h6-11,16,21H,12-15,17-20H2,1-5H3,(H,38,39)(H,42,45)
• InChIKey: GDHKCOUQFCZBLN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.25
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 GDHKCOUQFCZBLN-UHFFFAOYSA-N?

The IUPAC name of GDHKCOUQFCZBLN-UHFFFAOYSA-N (CID 139389204) is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for GDHKCOUQFCZBLN-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.

What is the InChIKey of GDHKCOUQFCZBLN-UHFFFAOYSA-N?

The InChIKey is GDHKCOUQFCZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF3N7O7S/c1-30(2,3)51-29(46)43-20-21(19-31(43,4)5)49-18-15-38-23-7-6-8-26(39-23)52(47,48)42-28(45)22-9-10-24(40-27(22)34)44-16-11-25(41-44)50-17-14-32(12-13-32)33(35,36)37/h6-11,16,21H,12-15,17-20H2,1-5H3,(H,38,39)(H,42,45).

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

GDHKCOUQFCZBLN-UHFFFAOYSA-N has a molecular weight of 772.25 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for GDHKCOUQFCZBLN-UHFFFAOYSA-N is sourced from PubChem (CID 139389204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389204 — identifiers, structure, computed properties (public domain)

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