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

C39H43ClF2N2O7 — CID 168860414

IUPACtert-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
SMILESC[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)([C@@H]2C[C@@](C)(O)CN2C(=O)OC(C)(C)C)O3)c1F)O[C@H]1CCCCO1
InChIInChI=1S/C39H43ClF2N2O7/c1-23(49-31-13-9-10-16-47-31)21-48-28-15-14-24(20-43)32(35(28)42)33-26-18-39(25-11-7-6-8-12-25,50-29(26)17-27(41)34(33)40)30-19-38(5,46)22-44(30)36(45)51-37(2,3)4/h6-8,11-12,14-15,17,23,30-31,46H,9-10,13,16,18-19,21-22H2,1-5H3/t23-,30-,31-,38+,39?/m0/s1
InChIKeyMWMVQTWZXCJNTM-JSOLGUICSA-N
MW725.23 g/mol
LogP8.06
Rot. Bonds8

About 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

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 (PubChem CID 168860414) has the molecular formula C39H43ClF2N2O7 and a molecular weight of 725.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID168860414
Molecular FormulaC39H43ClF2N2O7
Molecular Weight725.23 g/mol
Exact Mass724.27
IUPAC Nametert-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
SMILESC[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)([C@@H]2C[C@@](C)(O)CN2C(=O)OC(C)(C)C)O3)c1F)O[C@H]1CCCCO1
InChIInChI=1S/C39H43ClF2N2O7/c1-23(49-31-13-9-10-16-47-31)21-48-28-15-14-24(20-43)32(35(28)42)33-26-18-39(25-11-7-6-8-12-25,50-29(26)17-27(41)34(33)40)30-19-38(5,46)22-44(30)36(45)51-37(2,3)4/h6-8,11-12,14-15,17,23,30-31,46H,9-10,13,16,18-19,21-22H2,1-5H3/t23-,30-,31-,38+,39?/m0/s1
InChIKeyMWMVQTWZXCJNTM-JSOLGUICSA-N
XLogP8.06
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.23
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[(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
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-(oxan-2-yloxy)propoxy]benzoic acid
CID 157402738
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
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 (4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 158492455
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 (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 176770359
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 156855782
[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156856181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)([C@@H]2C[C@@](C)(O)CN2C(=O)OC(C)(C)C)O3)c1F)O[C@H]1CCCCO1.
What is the InChIKey of 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?
The InChIKey is MWMVQTWZXCJNTM-JSOLGUICSA-N. The full InChI is InChI=1S/C39H43ClF2N2O7/c1-23(49-31-13-9-10-16-47-31)21-48-28-15-14-24(20-43)32(35(28)42)33-26-18-39(25-11-7-6-8-12-25,50-29(26)17-27(41)34(33)40)30-19-38(5,46)22-44(30)36(45)51-37(2,3)4/h6-8,11-12,14-15,17,23,30-31,46H,9-10,13,16,18-19,21-22H2,1-5H3/t23-,30-,31-,38+,39?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 725.23 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168860414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).