N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide

C18H17F4N3O3S — CID 159330964

IUPACN-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
SMILESC[C@H](CS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1F)C(C)(F)F
InChIInChI=1S/C18H17F4N3O3S/c1-10(18(2,21)22)9-29(27,28)14-8-25(3)16(15(14)20)17(26)24-12-4-5-13(19)11(6-12)7-23/h4-6,8,10H,9H2,1-3H3,(H,24,26)/t10-/m1/s1
InChIKeyJPZYJCZNQDKOHB-SNVBAGLBSA-N
MW431.41 g/mol
LogP3.49
Rot. Bonds6

About N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide (PubChem CID 159330964) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
PubChem CID159330964
Molecular FormulaC18H17F4N3O3S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC NameN-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
SMILESC[C@H](CS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1F)C(C)(F)F
InChIInChI=1S/C18H17F4N3O3S/c1-10(18(2,21)22)9-29(27,28)14-8-25(3)16(15(14)20)17(26)24-12-4-5-13(19)11(6-12)7-23/h4-6,8,10H,9H2,1-3H3,(H,24,26)/t10-/m1/s1
InChIKeyJPZYJCZNQDKOHB-SNVBAGLBSA-N
XLogP3.49
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062071
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 155060306
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide
CID 162570518
N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 160962388
3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467617
3-chloro-N-(3-cyano-4-fluorophenyl)-1-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294898
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide (CID 159330964) is N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide is C[C@H](CS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1F)C(C)(F)F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide?
The InChIKey is JPZYJCZNQDKOHB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c1-10(18(2,21)22)9-29(27,28)14-8-25(3)16(15(14)20)17(26)24-12-4-5-13(19)11(6-12)7-23/h4-6,8,10H,9H2,1-3H3,(H,24,26)/t10-/m1/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 159330964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).