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

C31H37ClF3N7O6S — CID 139388944

IUPAC4-[3-[[5-[[2-chloro-6-[3-[2-[1-(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(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)cn1
InChIInChI=1S/C31H37ClF3N7O6S/c1-29(2)17-20(19-41(29)28(44)45)5-4-14-40(3)23-8-6-21(18-36-23)49(46,47)39-27(43)22-7-9-24(37-26(22)32)42-15-10-25(38-42)48-16-13-30(11-12-30)31(33,34)35/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyPGHIOUHMDYAAMZ-UHFFFAOYSA-N
MW728.19 g/mol
LogP5.54
Rot. Bonds13

About 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139388944) 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-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139388944
Molecular FormulaC31H37ClF3N7O6S
Molecular Weight728.19 g/mol
Exact Mass727.22
IUPAC Name4-[3-[[5-[[2-chloro-6-[3-[2-[1-(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(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)cn1
InChIInChI=1S/C31H37ClF3N7O6S/c1-29(2)17-20(19-41(29)28(44)45)5-4-14-40(3)23-8-6-21(18-36-23)49(46,47)39-27(43)22-7-9-24(37-26(22)32)42-15-10-25(38-42)48-16-13-30(11-12-30)31(33,34)35/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyPGHIOUHMDYAAMZ-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
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-[1-(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-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139388944) is 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(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-[1-(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-[1-(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(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)cn1.
What is the InChIKey of 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is PGHIOUHMDYAAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N7O6S/c1-29(2)17-20(19-41(29)28(44)45)5-4-14-40(3)23-8-6-21(18-36-23)49(46,47)39-27(43)22-7-9-24(37-26(22)32)42-15-10-25(38-42)48-16-13-30(11-12-30)31(33,34)35/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,39,43)(H,44,45).
What are the key properties of 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(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-[1-(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 5.54, 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-[1-(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 139388944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).