3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

C18H19F4N3O4S — CID 146336997

IUPAC3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CO)c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F4N3O4S/c1-25-7-14(30(28,29)24-13-4-2-3-9(13)8-26)16(22)17(25)18(27)23-10-5-11(19)15(21)12(20)6-10/h5-7,9,13,24,26H,2-4,8H2,1H3,(H,23,27)/t9-,13-/m1/s1
InChIKeyKBBPEOTWDGXUPR-NOZJJQNGSA-N
MW449.43 g/mol
LogP2.27
Rot. Bonds6

About 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (PubChem CID 146336997) has the molecular formula C18H19F4N3O4S and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
PubChem CID146336997
Molecular FormulaC18H19F4N3O4S
Molecular Weight449.43 g/mol
Exact Mass449.10
IUPAC Name3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CO)c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F4N3O4S/c1-25-7-14(30(28,29)24-13-4-2-3-9(13)8-26)16(22)17(25)18(27)23-10-5-11(19)15(21)12(20)6-10/h5-7,9,13,24,26H,2-4,8H2,1H3,(H,23,27)/t9-,13-/m1/s1
InChIKeyKBBPEOTWDGXUPR-NOZJJQNGSA-N
XLogP2.27
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
[(1S,2S)-2-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]cyclopentyl]carbamic acid
CID 146301482
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103858682
3-amino-5-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 106358771
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
N-[2-(hydroxymethyl)cyclopentyl]-1,2-dimethylimidazole-4-sulfonamide
CID 103836016
3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836042
3-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836072

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (CID 146336997) is 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CO)c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The InChIKey is KBBPEOTWDGXUPR-NOZJJQNGSA-N. The full InChI is InChI=1S/C18H19F4N3O4S/c1-25-7-14(30(28,29)24-13-4-2-3-9(13)8-26)16(22)17(25)18(27)23-10-5-11(19)15(21)12(20)6-10/h5-7,9,13,24,26H,2-4,8H2,1H3,(H,23,27)/t9-,13-/m1/s1.
What are the key properties of 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 146336997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).