3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

C17H19F4N5O4S2 — CID 156647666

IUPAC3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)N1CCC(NS(=O)c2cn(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C17H19F4N5O4S2/c1-22-32(29,30)26-4-3-9(7-26)24-31(28)13-8-25(2)16(15(13)21)17(27)23-10-5-11(18)14(20)12(19)6-10/h5-6,8-9,22,24H,3-4,7H2,1-2H3,(H,23,27)
InChIKeyQCIAWZUBBZOCHL-UHFFFAOYSA-N
MW497.50 g/mol
LogP0.98
Rot. Bonds7

About 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (PubChem CID 156647666) has the molecular formula C17H19F4N5O4S2 and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
PubChem CID156647666
Molecular FormulaC17H19F4N5O4S2
Molecular Weight497.50 g/mol
Exact Mass497.08
IUPAC Name3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)N1CCC(NS(=O)c2cn(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C17H19F4N5O4S2/c1-22-32(29,30)26-4-3-9(7-26)24-31(28)13-8-25(2)16(15(13)21)17(27)23-10-5-11(18)14(20)12(19)6-10/h5-6,8-9,22,24H,3-4,7H2,1-2H3,(H,23,27)
InChIKeyQCIAWZUBBZOCHL-UHFFFAOYSA-N
XLogP0.98
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 163201834
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 156647682
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide
CID 156647710
4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
CID 139471007
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
CID 175151131
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971
6-methyl-13-methylsulfonyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336944
4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
CID 146346788

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (CID 156647666) is 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is CNS(=O)(=O)N1CCC(NS(=O)c2cn(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)c2F)C1.
What is the InChIKey of 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The InChIKey is QCIAWZUBBZOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O4S2/c1-22-32(29,30)26-4-3-9(7-26)24-31(28)13-8-25(2)16(15(13)21)17(27)23-10-5-11(18)14(20)12(19)6-10/h5-6,8-9,22,24H,3-4,7H2,1-2H3,(H,23,27).
What are the key properties of 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 156647666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).