N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide

C17H12F4N4O3S — CID 159446291

IUPACN-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2F)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H12F4N4O3S/c1-3-14(17(19,20)21)24-29(27,28)11-7-13(25(2)9-11)16(26)23-12-6-4-5-10(8-22)15(12)18/h1,4-7,9,14,24H,2H3,(H,23,26)/t14-/m1/s1
InChIKeyLSUMPHJCRGEEEC-CQSZACIVSA-N
MW428.37 g/mol
LogP2.13
Rot. Bonds5

About N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide

N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 159446291) has the molecular formula C17H12F4N4O3S and a molecular weight of 428.37 g/mol. Its IUPAC name is N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID159446291
Molecular FormulaC17H12F4N4O3S
Molecular Weight428.37 g/mol
Exact Mass428.06
IUPAC NameN-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2F)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H12F4N4O3S/c1-3-14(17(19,20)21)24-29(27,28)11-7-13(25(2)9-11)16(26)23-12-6-4-5-10(8-22)15(12)18/h1,4-7,9,14,24H,2H3,(H,23,26)/t14-/m1/s1
InChIKeyLSUMPHJCRGEEEC-CQSZACIVSA-N
XLogP2.13
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 162546522
1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 160574461
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
ethane;1-methyl-4-(propan-2-ylsulfamoyl)-N-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 144745457
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(2-cyanophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 109062122
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-acetyl-1-methyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrole-2-carboxamide
CID 99773603
4-bromo-N-(3-chloro-2-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 43411034

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 159446291) is N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide is C#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2F)n(C)c1)C(F)(F)F.
What is the InChIKey of N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is LSUMPHJCRGEEEC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12F4N4O3S/c1-3-14(17(19,20)21)24-29(27,28)11-7-13(25(2)9-11)16(26)23-12-6-4-5-10(8-22)15(12)18/h1,4-7,9,14,24H,2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159446291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).