(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid

C19H22F2N4O5S2 — CID 155315594

IUPAC(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
SMILESCc1cc(NC(=O)c2c(F)c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3CS)cn2C)ccc1F
InChIInChI=1S/C19H22F2N4O5S2/c1-10-5-12(3-4-13(10)20)22-18(26)17-16(21)15(8-24(17)2)32(29,30)23-14-7-25(19(27)28)6-11(14)9-31/h3-5,8,11,14,23,31H,6-7,9H2,1-2H3,(H,22,26)(H,27,28)/t11-,14-/m0/s1
InChIKeyHUIGJQBJQLNDKD-FZMZJTMJSA-N
MW488.54 g/mol
LogP2.05
Rot. Bonds6

About (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid

(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 155315594) has the molecular formula C19H22F2N4O5S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID155315594
Molecular FormulaC19H22F2N4O5S2
Molecular Weight488.54 g/mol
Exact Mass488.10
IUPAC Name(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
SMILESCc1cc(NC(=O)c2c(F)c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3CS)cn2C)ccc1F
InChIInChI=1S/C19H22F2N4O5S2/c1-10-5-12(3-4-13(10)20)22-18(26)17-16(21)15(8-24(17)2)32(29,30)23-14-7-25(19(27)28)6-11(14)9-31/h3-5,8,11,14,23,31H,6-7,9H2,1-2H3,(H,22,26)(H,27,28)/t11-,14-/m0/s1
InChIKeyHUIGJQBJQLNDKD-FZMZJTMJSA-N
XLogP2.05
TPSA120.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
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
4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 146346536
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
(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-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
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
3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 146384223
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid (CID 155315594) is (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid is Cc1cc(NC(=O)c2c(F)c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3CS)cn2C)ccc1F.
What is the InChIKey of (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is HUIGJQBJQLNDKD-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H22F2N4O5S2/c1-10-5-12(3-4-13(10)20)22-18(26)17-16(21)15(8-24(17)2)32(29,30)23-14-7-25(19(27)28)6-11(14)9-31/h3-5,8,11,14,23,31H,6-7,9H2,1-2H3,(H,22,26)(H,27,28)/t11-,14-/m0/s1.
What are the key properties of (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid?
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155315594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).