N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide

C16H17FN4O2S — CID 146384190

IUPACN-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
SMILESCC(C)NS(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1
InChIInChI=1S/C16H17FN4O2S/c1-10(2)20-24(23)13-7-15(21(3)9-13)16(22)19-12-4-5-14(17)11(6-12)8-18/h4-7,9-10,20H,1-3H3,(H,19,22)
InChIKeyHKBHDFZHDMWSAE-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.31
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide (PubChem CID 146384190) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
PubChem CID146384190
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC NameN-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
SMILESCC(C)NS(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1
InChIInChI=1S/C16H17FN4O2S/c1-10(2)20-24(23)13-7-15(21(3)9-13)16(22)19-12-4-5-14(17)11(6-12)8-18/h4-7,9-10,20H,1-3H3,(H,19,22)
InChIKeyHKBHDFZHDMWSAE-UHFFFAOYSA-N
XLogP2.31
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide
CID 123621326
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide (CID 146384190) is N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide is CC(C)NS(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide?
The InChIKey is HKBHDFZHDMWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-10(2)20-24(23)13-7-15(21(3)9-13)16(22)19-12-4-5-14(17)11(6-12)8-18/h4-7,9-10,20H,1-3H3,(H,19,22).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide is sourced from PubChem (CID 146384190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).