3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide

C16H15F5N4O3S — CID 118302186

IUPAC3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C16H15F5N4O3S/c1-25-8-10(29(27,28)24-15(4-2-5-15)16(19,20)21)12(18)13(25)14(26)23-9-3-6-22-11(17)7-9/h3,6-8,24H,2,4-5H2,1H3,(H,22,23,26)
InChIKeyAXXYNFMBEYQAGK-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.71
Rot. Bonds5

About 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide

3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 118302186) has the molecular formula C16H15F5N4O3S and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID118302186
Molecular FormulaC16H15F5N4O3S
Molecular Weight438.38 g/mol
Exact Mass438.08
IUPAC Name3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C16H15F5N4O3S/c1-25-8-10(29(27,28)24-15(4-2-5-15)16(19,20)21)12(18)13(25)14(26)23-9-3-6-22-11(17)7-9/h3,6-8,24H,2,4-5H2,1H3,(H,22,23,26)
InChIKeyAXXYNFMBEYQAGK-UHFFFAOYSA-N
XLogP2.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide (CID 118302186) is 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)NC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is AXXYNFMBEYQAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4O3S/c1-25-8-10(29(27,28)24-15(4-2-5-15)16(19,20)21)12(18)13(25)14(26)23-9-3-6-22-11(17)7-9/h3,6-8,24H,2,4-5H2,1H3,(H,22,23,26).
What are the key properties of 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide?
3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 438.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 118302186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).