4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole

C21H24F2N7O5S- — CID 175522412

IUPAC4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
SMILESCCOC(=O)N1CC(CN=[N+]=[N-])C(N(c2cn(C)c(C(=O)Nc3ccc(F)c(C)c3)c2F)S(=O)[O-])C1
InChIInChI=1S/C21H25F2N7O5S/c1-4-35-21(32)29-9-13(8-25-27-24)16(11-29)30(36(33)34)17-10-28(3)19(18(17)23)20(31)26-14-5-6-15(22)12(2)7-14/h5-7,10,13,16H,4,8-9,11H2,1-3H3,(H,26,31)(H,33,34)/p-1
InChIKeyIMAPKKUXEGNMOD-UHFFFAOYSA-M
MW524.53 g/mol
LogP3.23
Rot. Bonds8

About 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole

4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole (PubChem CID 175522412) has the molecular formula C21H24F2N7O5S- and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole.

Molecular Properties

Compound Name4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
PubChem CID175522412
Molecular FormulaC21H24F2N7O5S-
Molecular Weight524.53 g/mol
Exact Mass524.15
IUPAC Name4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
SMILESCCOC(=O)N1CC(CN=[N+]=[N-])C(N(c2cn(C)c(C(=O)Nc3ccc(F)c(C)c3)c2F)S(=O)[O-])C1
InChIInChI=1S/C21H25F2N7O5S/c1-4-35-21(32)29-9-13(8-25-27-24)16(11-29)30(36(33)34)17-10-28(3)19(18(17)23)20(31)26-14-5-6-15(22)12(2)7-14/h5-7,10,13,16H,4,8-9,11H2,1-3H3,(H,26,31)(H,33,34)/p-1
InChIKeyIMAPKKUXEGNMOD-UHFFFAOYSA-M
XLogP3.23
TPSA155.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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
(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
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
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
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
benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 163269815
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
CID 156847739
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-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The IUPAC name of 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole (CID 175522412) is 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole.
What is the SMILES notation for 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The canonical SMILES for 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole is CCOC(=O)N1CC(CN=[N+]=[N-])C(N(c2cn(C)c(C(=O)Nc3ccc(F)c(C)c3)c2F)S(=O)[O-])C1.
What is the InChIKey of 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
The InChIKey is IMAPKKUXEGNMOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F2N7O5S/c1-4-35-21(32)29-9-13(8-25-27-24)16(11-29)30(36(33)34)17-10-28(3)19(18(17)23)20(31)26-14-5-6-15(22)12(2)7-14/h5-7,10,13,16H,4,8-9,11H2,1-3H3,(H,26,31)(H,33,34)/p-1.
What are the key properties of 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole?
4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole has a molecular weight of 524.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole is sourced from PubChem (CID 175522412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).