(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid

C19H20F2N4O7S — CID 146346741

IUPAC(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
SMILESCc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@@H]3C(=O)O)S(=O)O)cn2C)ccc1F
InChIInChI=1S/C19H20F2N4O7S/c1-9-5-10(3-4-12(9)20)22-17(26)16-15(21)14(7-23(16)2)25(33(31)32)13-8-24(19(29)30)6-11(13)18(27)28/h3-5,7,11,13H,6,8H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t11-,13-/m0/s1
InChIKeyFLLZPMOXAAFLLH-AAEUAGOBSA-N
MW486.45 g/mol
LogP1.87
Rot. Bonds6

About (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid

(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid (PubChem CID 146346741) has the molecular formula C19H20F2N4O7S and a molecular weight of 486.45 g/mol. Its IUPAC name is (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
PubChem CID146346741
Molecular FormulaC19H20F2N4O7S
Molecular Weight486.45 g/mol
Exact Mass486.10
IUPAC Name(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
SMILESCc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@@H]3C(=O)O)S(=O)O)cn2C)ccc1F
InChIInChI=1S/C19H20F2N4O7S/c1-9-5-10(3-4-12(9)20)22-17(26)16-15(21)14(7-23(16)2)25(33(31)32)13-8-24(19(29)30)6-11(13)18(27)28/h3-5,7,11,13H,6,8H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t11-,13-/m0/s1
InChIKeyFLLZPMOXAAFLLH-AAEUAGOBSA-N
XLogP1.87
TPSA152.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 146346536
4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 175522412
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
CID 146346688
1-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721839
4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
CID 146346788
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
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
2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid
CID 155315506
3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 146384223
1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 104780124

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid (CID 146346741) is (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid is Cc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@@H]3C(=O)O)S(=O)O)cn2C)ccc1F.
What is the InChIKey of (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is FLLZPMOXAAFLLH-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H20F2N4O7S/c1-9-5-10(3-4-12(9)20)22-17(26)16-15(21)14(7-23(16)2)25(33(31)32)13-8-24(19(29)30)6-11(13)18(27)28/h3-5,7,11,13H,6,8H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t11-,13-/m0/s1.
What are the key properties of (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid?
(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 146346741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).