1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

C16H13F8N3O3S — CID 178045884

IUPAC1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cn(CC(F)F)c(C(=O)Nc2ccc(F)cc2F)c1F)C(F)(F)F
InChIInChI=1S/C16H13F8N3O3S/c1-7(16(22,23)24)26-31(29,30)11-5-27(6-12(19)20)14(13(11)21)15(28)25-10-3-2-8(17)4-9(10)18/h2-5,7,12,26H,6H2,1H3,(H,25,28)/t7-/m1/s1
InChIKeyJIJSNPADDGIFMZ-SSDOTTSWSA-N
MW479.35 g/mol
LogP3.65
Rot. Bonds7

About 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 178045884) has the molecular formula C16H13F8N3O3S and a molecular weight of 479.35 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID178045884
Molecular FormulaC16H13F8N3O3S
Molecular Weight479.35 g/mol
Exact Mass479.05
IUPAC Name1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cn(CC(F)F)c(C(=O)Nc2ccc(F)cc2F)c1F)C(F)(F)F
InChIInChI=1S/C16H13F8N3O3S/c1-7(16(22,23)24)26-31(29,30)11-5-27(6-12(19)20)14(13(11)21)15(28)25-10-3-2-8(17)4-9(10)18/h2-5,7,12,26H,6H2,1H3,(H,25,28)/t7-/m1/s1
InChIKeyJIJSNPADDGIFMZ-SSDOTTSWSA-N
XLogP3.65
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoroethyl)-N-[3-(difluoromethyl)-4-fluorophenyl]-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 178045885
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865
3-chloro-N-(3-fluoro-2-methyl-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302142
1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965
5-chloro-N-(3-cyano-2,4-difluorophenyl)-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123857661
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
(2R)-N-(2,4-difluorophenyl)-2,3,3,3-tetrafluoropropanamide
CID 2316423
3-chloro-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158
(2S)-N-(2,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7924414
N-(2,4-difluorophenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148674
3-(tert-butylsulfamoyl)-4-chloro-N-(2,4-difluorophenyl)benzamide
CID 34827235
4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-N-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-3-fluoro-1-methylpyrrole-2-carboxamide
CID 118302422

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 178045884) is 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is C[C@@H](NS(=O)(=O)c1cn(CC(F)F)c(C(=O)Nc2ccc(F)cc2F)c1F)C(F)(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is JIJSNPADDGIFMZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H13F8N3O3S/c1-7(16(22,23)24)26-31(29,30)11-5-27(6-12(19)20)14(13(11)21)15(28)25-10-3-2-8(17)4-9(10)18/h2-5,7,12,26H,6H2,1H3,(H,25,28)/t7-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 479.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(2,4-difluorophenyl)-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 178045884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).