[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

C34H35ClF2N2O7 — CID 162468060

IUPAC[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C#N)ccc(OCCO[C@H]4CCCCO4)c3F)c2[C@@H]1O
InChIInChI=1S/C34H35ClF2N2O7/c1-33(2,3)39-32(41)45-19-34(21-9-5-4-6-10-21)31(40)27-24(46-34)17-22(36)29(35)28(27)26-20(18-38)12-13-23(30(26)37)42-15-16-44-25-11-7-8-14-43-25/h4-6,9-10,12-13,17,25,31,40H,7-8,11,14-16,19H2,1-3H3,(H,39,41)/t25-,31-,34+/m0/s1
InChIKeyYJAVVLTUFAONMA-ZUBRQOJCSA-N
MW657.11 g/mol
LogP6.92
Rot. Bonds9

About [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 162468060) has the molecular formula C34H35ClF2N2O7 and a molecular weight of 657.11 g/mol. Its IUPAC name is [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID162468060
Molecular FormulaC34H35ClF2N2O7
Molecular Weight657.11 g/mol
Exact Mass656.21
IUPAC Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C#N)ccc(OCCO[C@H]4CCCCO4)c3F)c2[C@@H]1O
InChIInChI=1S/C34H35ClF2N2O7/c1-33(2,3)39-32(41)45-19-34(21-9-5-4-6-10-21)31(40)27-24(46-34)17-22(36)29(35)28(27)26-20(18-38)12-13-23(30(26)37)42-15-16-44-25-11-7-8-14-43-25/h4-6,9-10,12-13,17,25,31,40H,7-8,11,14-16,19H2,1-3H3,(H,39,41)/t25-,31-,34+/m0/s1
InChIKeyYJAVVLTUFAONMA-ZUBRQOJCSA-N
XLogP6.92
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.11
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

[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
[(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
[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156855870
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
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
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
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
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068354
2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine
CID 156855694
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
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860422

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 162468060) is [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C#N)ccc(OCCO[C@H]4CCCCO4)c3F)c2[C@@H]1O.
What is the InChIKey of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is YJAVVLTUFAONMA-ZUBRQOJCSA-N. The full InChI is InChI=1S/C34H35ClF2N2O7/c1-33(2,3)39-32(41)45-19-34(21-9-5-4-6-10-21)31(40)27-24(46-34)17-22(36)29(35)28(27)26-20(18-38)12-13-23(30(26)37)42-15-16-44-25-11-7-8-14-43-25/h4-6,9-10,12-13,17,25,31,40H,7-8,11,14-16,19H2,1-3H3,(H,39,41)/t25-,31-,34+/m0/s1.
What are the key properties of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 657.11 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 162468060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).