4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole

C19H19F4N4O6S- — CID 146346788

IUPAC4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
SMILESCn1cc(N(C2CN(C(=O)O)CC2(C)CO)S(=O)[O-])c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F4N4O6S/c1-19(8-28)7-26(18(30)31)6-13(19)27(34(32)33)12-5-25(2)16(15(12)23)17(29)24-9-3-10(20)14(22)11(21)4-9/h3-5,13,28H,6-8H2,1-2H3,(H,24,29)(H,30,31)(H,32,33)/p-1
InChIKeyLYFQUCAMORHUBT-UHFFFAOYSA-M
MW507.44 g/mol
LogP1.80
Rot. Bonds6

About 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole

4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole (PubChem CID 146346788) has the molecular formula C19H19F4N4O6S- and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole.

Molecular Properties

Compound Name4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
PubChem CID146346788
Molecular FormulaC19H19F4N4O6S-
Molecular Weight507.44 g/mol
Exact Mass507.10
IUPAC Name4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
SMILESCn1cc(N(C2CN(C(=O)O)CC2(C)CO)S(=O)[O-])c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F4N4O6S/c1-19(8-28)7-26(18(30)31)6-13(19)27(34(32)33)12-5-25(2)16(15(12)23)17(29)24-9-3-10(20)14(22)11(21)4-9/h3-5,13,28H,6-8H2,1-2H3,(H,24,29)(H,30,31)(H,32,33)/p-1
InChIKeyLYFQUCAMORHUBT-UHFFFAOYSA-M
XLogP1.80
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
CID 146346688
(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
CID 146346741
4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 175522412
6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
CID 175151131
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
(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-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 156647666
(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991305
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole?
The IUPAC name of 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole (CID 146346788) is 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole.
What is the SMILES notation for 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole?
The canonical SMILES for 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole is Cn1cc(N(C2CN(C(=O)O)CC2(C)CO)S(=O)[O-])c(F)c1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole?
The InChIKey is LYFQUCAMORHUBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F4N4O6S/c1-19(8-28)7-26(18(30)31)6-13(19)27(34(32)33)12-5-25(2)16(15(12)23)17(29)24-9-3-10(20)14(22)11(21)4-9/h3-5,13,28H,6-8H2,1-2H3,(H,24,29)(H,30,31)(H,32,33)/p-1.
What are the key properties of 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole?
4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole has a molecular weight of 507.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole is sourced from PubChem (CID 146346788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).