N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide

C19H17F3N4O5S — CID 155061945

IUPACN-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
SMILESC=NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC[C@@H](O)C=C(F)F
InChIInChI=1S/C19H17F3N4O5S/c1-24-32(29,30)15-10-26(2)17(18(15)31-6-5-13(27)8-16(21)22)19(28)25-12-3-4-14(20)11(7-12)9-23/h3-4,7-8,10,13,27H,1,5-6H2,2H3,(H,25,28)/t13-/m1/s1
InChIKeyVWSLGPLZFXZRAI-CYBMUJFWSA-N
MW470.43 g/mol
LogP2.59
Rot. Bonds9

About N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide (PubChem CID 155061945) has the molecular formula C19H17F3N4O5S and a molecular weight of 470.43 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
PubChem CID155061945
Molecular FormulaC19H17F3N4O5S
Molecular Weight470.43 g/mol
Exact Mass470.09
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
SMILESC=NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC[C@@H](O)C=C(F)F
InChIInChI=1S/C19H17F3N4O5S/c1-24-32(29,30)15-10-26(2)17(18(15)31-6-5-13(27)8-16(21)22)19(28)25-12-3-4-14(20)11(7-12)9-23/h3-4,7-8,10,13,27H,1,5-6H2,2H3,(H,25,28)/t13-/m1/s1
InChIKeyVWSLGPLZFXZRAI-CYBMUJFWSA-N
XLogP2.59
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062071
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155062075
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
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)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
CID 154682030
(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155062049
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide (CID 155061945) is N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide is C=NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC[C@@H](O)C=C(F)F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The InChIKey is VWSLGPLZFXZRAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17F3N4O5S/c1-24-32(29,30)15-10-26(2)17(18(15)31-6-5-13(27)8-16(21)22)19(28)25-12-3-4-14(20)11(7-12)9-23/h3-4,7-8,10,13,27H,1,5-6H2,2H3,(H,25,28)/t13-/m1/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide has a molecular weight of 470.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 155061945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).