N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide

C21H25F3N4O3S2 — CID 156647710

IUPACN-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide
SMILESCn1cc(SNC2CCN(S(=O)(=O)C3(C)CC3)CC2)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H25F3N4O3S2/c1-21(7-8-21)33(30,31)28-9-5-13(6-10-28)26-32-17-12-27(2)19(18(17)24)20(29)25-14-3-4-15(22)16(23)11-14/h3-4,11-13,26H,5-10H2,1-2H3,(H,25,29)
InChIKeyLCLZFVSBMFYSNH-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.64
Rot. Bonds7

About N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide (PubChem CID 156647710) has the molecular formula C21H25F3N4O3S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide
PubChem CID156647710
Molecular FormulaC21H25F3N4O3S2
Molecular Weight502.58 g/mol
Exact Mass502.13
IUPAC NameN-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide
SMILESCn1cc(SNC2CCN(S(=O)(=O)C3(C)CC3)CC2)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H25F3N4O3S2/c1-21(7-8-21)33(30,31)28-9-5-13(6-10-28)26-32-17-12-27(2)19(18(17)24)20(29)25-14-3-4-15(22)16(23)11-14/h3-4,11-13,26H,5-10H2,1-2H3,(H,25,29)
InChIKeyLCLZFVSBMFYSNH-UHFFFAOYSA-N
XLogP3.64
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
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)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide
CID 163201915
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
N-(3,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-pyrrolo[3,4-b][1,4]thiazine-5-carboxamide
CID 175350138
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3S)-N-(3,4-difluorophenyl)-3-(2-hydroxypropan-2-yl)-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;sulfane
CID 159999207
N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
CID 130402084
N-(3-amino-4-fluorophenyl)-3-fluoro-1-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]pyrrole-2-carboxamide
CID 163458267
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide (CID 156647710) is N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide is Cn1cc(SNC2CCN(S(=O)(=O)C3(C)CC3)CC2)c(F)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide?
The InChIKey is LCLZFVSBMFYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S2/c1-21(7-8-21)33(30,31)28-9-5-13(6-10-28)26-32-17-12-27(2)19(18(17)24)20(29)25-14-3-4-15(22)16(23)11-14/h3-4,11-13,26H,5-10H2,1-2H3,(H,25,29).
What are the key properties of N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-fluoro-1-methyl-4-[[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]amino]sulfanylpyrrole-2-carboxamide is sourced from PubChem (CID 156647710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).