4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C31H37ClF3N7O6S — CID 139388942

IUPAC4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCN(CCCC1CN(C(=O)O)C(C)(C)C1)c1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4CC4C(F)(F)F)n3)nc2Cl)cn1
InChIInChI=1S/C31H37ClF3N7O6S/c1-30(2)16-19(18-41(30)29(44)45)5-4-12-40(3)24-8-6-21(17-36-24)49(46,47)39-28(43)22-7-9-25(37-27(22)32)42-13-10-26(38-42)48-14-11-20-15-23(20)31(33,34)35/h6-10,13,17,19-20,23H,4-5,11-12,14-16,18H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyPDKYQLUXXCUSQA-UHFFFAOYSA-N
MW728.19 g/mol
LogP5.40
Rot. Bonds13

About 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139388942) has the molecular formula C31H37ClF3N7O6S and a molecular weight of 728.19 g/mol. Its IUPAC name is 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139388942
Molecular FormulaC31H37ClF3N7O6S
Molecular Weight728.19 g/mol
Exact Mass727.22
IUPAC Name4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCN(CCCC1CN(C(=O)O)C(C)(C)C1)c1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4CC4C(F)(F)F)n3)nc2Cl)cn1
InChIInChI=1S/C31H37ClF3N7O6S/c1-30(2)16-19(18-41(30)29(44)45)5-4-12-40(3)24-8-6-21(17-36-24)49(46,47)39-28(43)22-7-9-25(37-27(22)32)42-13-10-26(38-42)48-14-11-20-15-23(20)31(33,34)35/h6-10,13,17,19-20,23H,4-5,11-12,14-16,18H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyPDKYQLUXXCUSQA-UHFFFAOYSA-N
XLogP5.40
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.19
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139388942) is 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CN(CCCC1CN(C(=O)O)C(C)(C)C1)c1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4CC4C(F)(F)F)n3)nc2Cl)cn1.
What is the InChIKey of 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is PDKYQLUXXCUSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N7O6S/c1-30(2)16-19(18-41(30)29(44)45)5-4-12-40(3)24-8-6-21(17-36-24)49(46,47)39-28(43)22-7-9-25(37-27(22)32)42-13-10-26(38-42)48-14-11-20-15-23(20)31(33,34)35/h6-10,13,17,19-20,23H,4-5,11-12,14-16,18H2,1-3H3,(H,39,43)(H,44,45).
What are the key properties of 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 728.19 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139388942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).