4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid

C19H20ClF3N4O6S — CID 118432619

IUPAC4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCC(F)C3)c(Cl)c2)cc1F.O=CO
InChIInChI=1S/C18H18ClF3N4O4S.CH2O2/c1-25(2)31(28,29)24-18(27)12-6-15(22)16(7-14(12)21)30-11-5-13(19)17(23-8-11)26-4-3-10(20)9-26;2-1-3/h5-8,10H,3-4,9H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyBWWYHXDWBVYMQA-UHFFFAOYSA-N
MW524.91 g/mol
LogP2.59
Rot. Bonds6

About 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid

4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid (PubChem CID 118432619) has the molecular formula C19H20ClF3N4O6S and a molecular weight of 524.91 g/mol. Its IUPAC name is 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid.

Molecular Properties

Compound Name4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid
PubChem CID118432619
Molecular FormulaC19H20ClF3N4O6S
Molecular Weight524.91 g/mol
Exact Mass524.07
IUPAC Name4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCC(F)C3)c(Cl)c2)cc1F.O=CO
InChIInChI=1S/C18H18ClF3N4O4S.CH2O2/c1-25(2)31(28,29)24-18(27)12-6-15(22)16(7-14(12)21)30-11-5-13(19)17(23-8-11)26-4-3-10(20)9-26;2-1-3/h5-8,10H,3-4,9H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyBWWYHXDWBVYMQA-UHFFFAOYSA-N
XLogP2.59
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.91
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid?
The IUPAC name of 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid (CID 118432619) is 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid.
What is the SMILES notation for 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid?
The canonical SMILES for 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid is CN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCC(F)C3)c(Cl)c2)cc1F.O=CO.
What is the InChIKey of 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid?
The InChIKey is BWWYHXDWBVYMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O4S.CH2O2/c1-25(2)31(28,29)24-18(27)12-6-15(22)16(7-14(12)21)30-11-5-13(19)17(23-8-11)26-4-3-10(20)9-26;2-1-3/h5-8,10H,3-4,9H2,1-2H3,(H,24,27);1H,(H,2,3).
What are the key properties of 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid?
4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid has a molecular weight of 524.91 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid is sourced from PubChem (CID 118432619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).