HLRUSGLKJALGQQ-UHFFFAOYSA-N

C₃₀H₃₄ClF₃N₆O₇S — CID 139389192

About HLRUSGLKJALGQQ-UHFFFAOYSA-N

HLRUSGLKJALGQQ-UHFFFAOYSA-N (PubChem CID 139389192) has the molecular formula C₃₀H₃₄ClF₃N₆O₇S and a molecular weight of 715.15 g/mol. Its IUPAC name is 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: HLRUSGLKJALGQQ-UHFFFAOYSA-N
• PubChem CID: 139389192
• Molecular Formula: C₃₀H₃₄ClF₃N₆O₇S
• Molecular Weight: 715.15 g/mol
• Exact Mass: 714.19
• IUPAC Name: 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• SMILES: CC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O
• InChI: InChI=1S/C30H34ClF3N6O7S/c1-28(2)12-10-19(40(28)27(42)43)5-4-17-46-22-6-3-7-24(36-22)48(44,45)38-26(41)20-8-9-21(35-25(20)31)39-16-11-23(37-39)47-18-15-29(13-14-29)30(32,33)34/h3,6-9,11,16,19H,4-5,10,12-15,17-18H2,1-2H3,(H,38,41)(H,42,43)
• InChIKey: HLRUSGLKJALGQQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.15
LogP ≤ 5	5.63
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'}

Frequently Asked Questions

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

The IUPAC name of HLRUSGLKJALGQQ-UHFFFAOYSA-N (CID 139389192) is 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

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

The canonical SMILES for HLRUSGLKJALGQQ-UHFFFAOYSA-N is CC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O.

What is the InChIKey of HLRUSGLKJALGQQ-UHFFFAOYSA-N?

The InChIKey is HLRUSGLKJALGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N6O7S/c1-28(2)12-10-19(40(28)27(42)43)5-4-17-46-22-6-3-7-24(36-22)48(44,45)38-26(41)20-8-9-21(35-25(20)31)39-16-11-23(37-39)47-18-15-29(13-14-29)30(32,33)34/h3,6-9,11,16,19H,4-5,10,12-15,17-18H2,1-2H3,(H,38,41)(H,42,43).

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

HLRUSGLKJALGQQ-UHFFFAOYSA-N has a molecular weight of 715.15 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for HLRUSGLKJALGQQ-UHFFFAOYSA-N is sourced from PubChem (CID 139389192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389192 — identifiers, structure, computed properties (public domain)

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