1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate

C25H32F2N4O7S — CID 146363193

IUPAC1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2)c1F
InChIInChI=1S/C25H32F2N4O7S/c1-7-37-23(33)16-11-31(24(34)38-25(3,4)5)12-18(16)29-39(35,36)19-13-30(6)21(20(19)27)22(32)28-15-8-9-17(26)14(2)10-15/h8-10,13,16,18,29H,7,11-12H2,1-6H3,(H,28,32)
InChIKeyZPDXQHMPCDWTJH-UHFFFAOYSA-N
MW570.62 g/mol
LogP2.94
Rot. Bonds7

About 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate (PubChem CID 146363193) has the molecular formula C25H32F2N4O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate
PubChem CID146363193
Molecular FormulaC25H32F2N4O7S
Molecular Weight570.62 g/mol
Exact Mass570.20
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2)c1F
InChIInChI=1S/C25H32F2N4O7S/c1-7-37-23(33)16-11-31(24(34)38-25(3,4)5)12-18(16)29-39(35,36)19-13-30(6)21(20(19)27)22(32)28-15-8-9-17(26)14(2)10-15/h8-10,13,16,18,29H,7,11-12H2,1-6H3,(H,28,32)
InChIKeyZPDXQHMPCDWTJH-UHFFFAOYSA-N
XLogP2.94
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
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
1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
CID 68880675
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate
CID 146363262
4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 175522412
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
(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
CID 146346741
3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 153400975
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
CID 146363273

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate (CID 146363193) is 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2)c1F.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is ZPDXQHMPCDWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O7S/c1-7-37-23(33)16-11-31(24(34)38-25(3,4)5)12-18(16)29-39(35,36)19-13-30(6)21(20(19)27)22(32)28-15-8-9-17(26)14(2)10-15/h8-10,13,16,18,29H,7,11-12H2,1-6H3,(H,28,32).
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 570.62 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 146363193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).