2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C19H21F4N5O5S2 — CID 163201834

IUPAC2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNS(=O)(=O)N1CC[C@@H](NS(=O)(=O)c2c(F)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)C1
InChIInChI=1S/C19H21F4N5O5S2/c1-24-35(32,33)27-6-4-10(9-27)26-34(30,31)18-14-3-2-5-28(14)17(16(18)23)19(29)25-11-7-12(20)15(22)13(21)8-11/h7-8,10,24,26H,2-6,9H2,1H3,(H,25,29)/t10-/m1/s1
InChIKeyXEMFOUGHXPRIKE-SNVBAGLBSA-N
MW539.53 g/mol
LogP1.06
Rot. Bonds7

About 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 163201834) has the molecular formula C19H21F4N5O5S2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID163201834
Molecular FormulaC19H21F4N5O5S2
Molecular Weight539.53 g/mol
Exact Mass539.09
IUPAC Name2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNS(=O)(=O)N1CC[C@@H](NS(=O)(=O)c2c(F)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)C1
InChIInChI=1S/C19H21F4N5O5S2/c1-24-35(32,33)27-6-4-10(9-27)26-34(30,31)18-14-3-2-5-28(14)17(16(18)23)19(29)25-11-7-12(20)15(22)13(21)8-11/h7-8,10,24,26H,2-6,9H2,1H3,(H,25,29)/t10-/m1/s1
InChIKeyXEMFOUGHXPRIKE-SNVBAGLBSA-N
XLogP1.06
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 156647666
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496203
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496440
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496659
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278665
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 163201834) is 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNS(=O)(=O)N1CC[C@@H](NS(=O)(=O)c2c(F)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)C1.
What is the InChIKey of 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is XEMFOUGHXPRIKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H21F4N5O5S2/c1-24-35(32,33)27-6-4-10(9-27)26-34(30,31)18-14-3-2-5-28(14)17(16(18)23)19(29)25-11-7-12(20)15(22)13(21)8-11/h7-8,10,24,26H,2-6,9H2,1H3,(H,25,29)/t10-/m1/s1.
What are the key properties of 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 539.53 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 163201834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).