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

C34H26Cl2F2N4O5 — CID 176770453

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)cc3c(c2F)Oc2c(Cl)ncnc2O3)O1
InChIInChI=1S/C34H26Cl2F2N4O5/c1-33(2,3)47-32(43)42-11-7-10-23(42)34(18-8-5-4-6-9-18)14-19-21(46-34)13-20(37)26(35)25(19)24-17(15-39)12-22-28(27(24)38)45-29-30(36)40-16-41-31(29)44-22/h4-6,8-9,12-13,16,23H,7,10-11,14H2,1-3H3/t23-,34-/m0/s1
InChIKeyUSACGKRPVKSUEB-HUBRWUETSA-N
MW679.51 g/mol
LogP8.73
Rot. Bonds3

About 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

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 (PubChem CID 176770453) has the molecular formula C34H26Cl2F2N4O5 and a molecular weight of 679.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176770453
Molecular FormulaC34H26Cl2F2N4O5
Molecular Weight679.51 g/mol
Exact Mass678.12
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)cc3c(c2F)Oc2c(Cl)ncnc2O3)O1
InChIInChI=1S/C34H26Cl2F2N4O5/c1-33(2,3)47-32(43)42-11-7-10-23(42)34(18-8-5-4-6-9-18)14-19-21(46-34)13-20(37)26(35)25(19)24-17(15-39)12-22-28(27(24)38)45-29-30(36)40-16-41-31(29)44-22/h4-6,8-9,12-13,16,23H,7,10-11,14H2,1-3H3/t23-,34-/m0/s1
InChIKeyUSACGKRPVKSUEB-HUBRWUETSA-N
XLogP8.73
TPSA106.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.51
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
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
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 (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
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 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
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
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770393
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)cc3c(c2F)Oc2c(Cl)ncnc2O3)O1.
What is the InChIKey of 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?
The InChIKey is USACGKRPVKSUEB-HUBRWUETSA-N. The full InChI is InChI=1S/C34H26Cl2F2N4O5/c1-33(2,3)47-32(43)42-11-7-10-23(42)34(18-8-5-4-6-9-18)14-19-21(46-34)13-20(37)26(35)25(19)24-17(15-39)12-22-28(27(24)38)45-29-30(36)40-16-41-31(29)44-22/h4-6,8-9,12-13,16,23H,7,10-11,14H2,1-3H3/t23-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 679.51 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176770453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).