N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide

C21H22F5N5O5S — CID 163201915

IUPACN-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide
SMILESCCNC(=O)C(=O)N1CC[C@@H](NS(=O)(=O)c2cn(C)c(C(=O)Nc3ccc(F)c(F)c3)c2F)C(F)(F)C1
InChIInChI=1S/C21H22F5N5O5S/c1-3-27-19(33)20(34)31-7-6-15(21(25,26)10-31)29-37(35,36)14-9-30(2)17(16(14)24)18(32)28-11-4-5-12(22)13(23)8-11/h4-5,8-9,15,29H,3,6-7,10H2,1-2H3,(H,27,33)(H,28,32)/t15-/m1/s1
InChIKeyTXNWEMODODAASE-OAHLLOKOSA-N
MW551.49 g/mol
LogP1.35
Rot. Bonds6

About N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide (PubChem CID 163201915) has the molecular formula C21H22F5N5O5S and a molecular weight of 551.49 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide
PubChem CID163201915
Molecular FormulaC21H22F5N5O5S
Molecular Weight551.49 g/mol
Exact Mass551.13
IUPAC NameN-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide
SMILESCCNC(=O)C(=O)N1CC[C@@H](NS(=O)(=O)c2cn(C)c(C(=O)Nc3ccc(F)c(F)c3)c2F)C(F)(F)C1
InChIInChI=1S/C21H22F5N5O5S/c1-3-27-19(33)20(34)31-7-6-15(21(25,26)10-31)29-37(35,36)14-9-30(2)17(16(14)24)18(32)28-11-4-5-12(22)13(23)8-11/h4-5,8-9,15,29H,3,6-7,10H2,1-2H3,(H,27,33)(H,28,32)/t15-/m1/s1
InChIKeyTXNWEMODODAASE-OAHLLOKOSA-N
XLogP1.35
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 156647682
N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
N-ethyl-2-[4-[(4-fluoro-5-formyl-1-methylpyrrol-3-yl)sulfonylamino]piperidin-1-yl]-2-oxoacetamide
CID 156647748
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate
CID 146363193
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
4-[[1-(2,2-difluoropropyl)piperidin-4-yl]sulfamoyl]-3-fluoro-1-methyl-N-(2-methyl-4-pyridinyl)pyrrole-2-carboxamide
CID 144898807
(3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
CID 166713006
N-(3-amino-4-fluorophenyl)-3-fluoro-1-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]pyrrole-2-carboxamide
CID 163458267

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide (CID 163201915) is N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide is CCNC(=O)C(=O)N1CC[C@@H](NS(=O)(=O)c2cn(C)c(C(=O)Nc3ccc(F)c(F)c3)c2F)C(F)(F)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide?
The InChIKey is TXNWEMODODAASE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F5N5O5S/c1-3-27-19(33)20(34)31-7-6-15(21(25,26)10-31)29-37(35,36)14-9-30(2)17(16(14)24)18(32)28-11-4-5-12(22)13(23)8-11/h4-5,8-9,15,29H,3,6-7,10H2,1-2H3,(H,27,33)(H,28,32)/t15-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide has a molecular weight of 551.49 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 163201915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).