N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide

C20H23FN4O3S — CID 154682030

IUPACN-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
SMILESC=CCCC(C)COc1c(S(N)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H23FN4O3S/c1-4-5-6-13(2)12-28-19-17(29(23)27)11-25(3)18(19)20(26)24-15-7-8-16(21)14(9-15)10-22/h4,7-9,11,13H,1,5-6,12,23H2,2-3H3,(H,24,26)
InChIKeyPHIMDPOSAVRWDK-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.25
Rot. Bonds9

About N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide (PubChem CID 154682030) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
PubChem CID154682030
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
SMILESC=CCCC(C)COc1c(S(N)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H23FN4O3S/c1-4-5-6-13(2)12-28-19-17(29(23)27)11-25(3)18(19)20(26)24-15-7-8-16(21)14(9-15)10-22/h4,7-9,11,13H,1,5-6,12,23H2,2-3H3,(H,24,26)
InChIKeyPHIMDPOSAVRWDK-UHFFFAOYSA-N
XLogP3.25
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
CID 154682223
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-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155061945
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
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)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
cyclopentanol;N-(3,4-difluorophenyl)-3-methoxy-1-methyl-4-sulfinamoylpyrrole-2-carboxamide
CID 153400946
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide (CID 154682030) is N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide is C=CCCC(C)COc1c(S(N)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide?
The InChIKey is PHIMDPOSAVRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-4-5-6-13(2)12-28-19-17(29(23)27)11-25(3)18(19)20(26)24-15-7-8-16(21)14(9-15)10-22/h4,7-9,11,13H,1,5-6,12,23H2,2-3H3,(H,24,26).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide is sourced from PubChem (CID 154682030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).