methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate

C37H41ClF2N2O8 — CID 156856435

IUPACmethyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OCCOC2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)([C@@H]1CCCN1C(=O)OC(C)(C)C)O2
InChIInChI=1S/C37H41ClF2N2O8/c1-36(2,3)50-35(44)42-15-10-13-27(42)37(22-11-6-5-7-12-22)20-23-26(49-37)19-25(39)31(38)29(23)30-24(34(43)45-4)21-41-33(32(30)40)48-18-17-47-28-14-8-9-16-46-28/h5-7,11-12,19,21,27-28H,8-10,13-18,20H2,1-4H3/t27-,28?,37?/m0/s1
InChIKeyGGUFIVJUOIXYBF-VDICCZRASA-N
MW715.19 g/mol
LogP7.62
Rot. Bonds9

About methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate

methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate (PubChem CID 156856435) has the molecular formula C37H41ClF2N2O8 and a molecular weight of 715.19 g/mol. Its IUPAC name is methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
PubChem CID156856435
Molecular FormulaC37H41ClF2N2O8
Molecular Weight715.19 g/mol
Exact Mass714.25
IUPAC Namemethyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OCCOC2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)([C@@H]1CCCN1C(=O)OC(C)(C)C)O2
InChIInChI=1S/C37H41ClF2N2O8/c1-36(2,3)50-35(44)42-15-10-13-27(42)37(22-11-6-5-7-12-22)20-23-26(49-37)19-25(39)31(38)29(23)30-24(34(43)45-4)21-41-33(32(30)40)48-18-17-47-28-14-8-9-16-46-28/h5-7,11-12,19,21,27-28H,8-10,13-18,20H2,1-4H3/t27-,28?,37?/m0/s1
InChIKeyGGUFIVJUOIXYBF-VDICCZRASA-N
XLogP7.62
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
CID 166749189
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
tert-butyl (2S)-2-[(2S)-5-chloro-4-(7-cyano-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770252
tert-butyl (2S)-2-[(2S)-5-chloro-4-(4-chloro-8-cyano-6-fluoro-[1,4]benzodioxino[3,2-d]pyrimidin-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770453
tert-butyl (2S,4R)-2-[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 168860414
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068366
tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 172850569
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-spiro[1,3-dihydroindene-2,5'-pyrrolidine]-2'-yl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
CID 170188712
[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749249
tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770334

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate (CID 156856435) is methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate is COC(=O)c1cnc(OCCOC2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)([C@@H]1CCCN1C(=O)OC(C)(C)C)O2.
What is the InChIKey of methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate?
The InChIKey is GGUFIVJUOIXYBF-VDICCZRASA-N. The full InChI is InChI=1S/C37H41ClF2N2O8/c1-36(2,3)50-35(44)42-15-10-13-27(42)37(22-11-6-5-7-12-22)20-23-26(49-37)19-25(39)31(38)29(23)30-24(34(43)45-4)21-41-33(32(30)40)48-18-17-47-28-14-8-9-16-46-28/h5-7,11-12,19,21,27-28H,8-10,13-18,20H2,1-4H3/t27-,28?,37?/m0/s1.
What are the key properties of methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate?
methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate has a molecular weight of 715.19 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate is sourced from PubChem (CID 156856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).