4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole

C19H21F2N4O6S- — CID 146346536

IUPAC4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
SMILESCc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@H]3CO)S(=O)[O-])cn2C)ccc1F
InChIInChI=1S/C19H22F2N4O6S/c1-10-5-12(3-4-13(10)20)22-18(27)17-16(21)15(7-23(17)2)25(32(30)31)14-8-24(19(28)29)6-11(14)9-26/h3-5,7,11,14,26H,6,8-9H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/p-1/t11-,14-/m0/s1
InChIKeyLEENLEOYRGTKRL-FZMZJTMJSA-M
MW471.46 g/mol
LogP1.44
Rot. Bonds6

About 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole

4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole (PubChem CID 146346536) has the molecular formula C19H21F2N4O6S- and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole.

Molecular Properties

Compound Name4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
PubChem CID146346536
Molecular FormulaC19H21F2N4O6S-
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC Name4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
SMILESCc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@H]3CO)S(=O)[O-])cn2C)ccc1F
InChIInChI=1S/C19H22F2N4O6S/c1-10-5-12(3-4-13(10)20)22-18(27)17-16(21)15(7-23(17)2)25(32(30)31)14-8-24(19(28)29)6-11(14)9-26/h3-5,7,11,14,26H,6,8-9H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/p-1/t11-,14-/m0/s1
InChIKeyLEENLEOYRGTKRL-FZMZJTMJSA-M
XLogP1.44
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 175522412
(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
CID 146346741
4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
CID 146346688
4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
CID 146346788
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
(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)-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
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
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
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
13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155323071

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The IUPAC name of 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole (CID 146346536) is 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole.
What is the SMILES notation for 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The canonical SMILES for 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole is Cc1cc(NC(=O)c2c(F)c(N([C@H]3CN(C(=O)O)C[C@H]3CO)S(=O)[O-])cn2C)ccc1F.
What is the InChIKey of 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The InChIKey is LEENLEOYRGTKRL-FZMZJTMJSA-M. The full InChI is InChI=1S/C19H22F2N4O6S/c1-10-5-12(3-4-13(10)20)22-18(27)17-16(21)15(7-23(17)2)25(32(30)31)14-8-24(19(28)29)6-11(14)9-26/h3-5,7,11,14,26H,6,8-9H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/p-1/t11-,14-/m0/s1.
What are the key properties of 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole has a molecular weight of 471.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole is sourced from PubChem (CID 146346536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).