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

C30H34ClF3N6O7S — CID 139389192

IUPAC5-[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
SMILESCC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O
InChIInChI=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)
InChIKeyHLRUSGLKJALGQQ-UHFFFAOYSA-N
MW715.15 g/mol
LogP5.63
Rot. Bonds13

About 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

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 (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 Name5-[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
PubChem CID139389192
Molecular FormulaC30H34ClF3N6O7S
Molecular Weight715.15 g/mol
Exact Mass714.19
IUPAC Name5-[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
SMILESCC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O
InChIInChI=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)
InChIKeyHLRUSGLKJALGQQ-UHFFFAOYSA-N
XLogP5.63
TPSA165.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.15
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 139389192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).