2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C91H91BClF12N5O16S2 — CID 167698113

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.NCc1cc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1
InChIInChI=1S/C31H31F4NO5S.C26H27BF4O6.C24H18F4N2O4.C10H15ClN2OS/c1-5-39-28(37)15-21-6-7-22(32)16-27(21)40-17-19-12-24(29-25(13-19)26(18-41-29)31(33,34)35)20-8-10-36-23(14-20)9-11-42(38)30(2,3)4;1-6-33-22(32)11-16-7-8-17(28)12-21(16)34-13-15-9-18-19(26(29,30)31)14-35-23(18)20(10-15)27-36-24(2,3)25(4,5)37-27;25-16-2-1-15(8-22(31)32)21(9-16)33-11-13-5-18(14-3-4-30-17(7-14)10-29)23-19(6-13)20(12-34-23)24(26,27)28;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3;7-10,12,14H,6,11,13H2,1-5H3;1-7,9,12H,8,10-11,29H2,(H,31,32);4-6,13H,7H2,1-3H3/t42-;;;15-/m1..0/s1
InChIKeyXYVHFROVPBXTDC-WOOAVFCUSA-N
MW1849.12 g/mol
LogP20.61
Rot. Bonds27

About 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 167698113) has the molecular formula C91H91BClF12N5O16S2 and a molecular weight of 1849.12 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID167698113
Molecular FormulaC91H91BClF12N5O16S2
Molecular Weight1849.12 g/mol
Exact Mass1847.55
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.NCc1cc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1
InChIInChI=1S/C31H31F4NO5S.C26H27BF4O6.C24H18F4N2O4.C10H15ClN2OS/c1-5-39-28(37)15-21-6-7-22(32)16-27(21)40-17-19-12-24(29-25(13-19)26(18-41-29)31(33,34)35)20-8-10-36-23(14-20)9-11-42(38)30(2,3)4;1-6-33-22(32)11-16-7-8-17(28)12-21(16)34-13-15-9-18-19(26(29,30)31)14-35-23(18)20(10-15)27-36-24(2,3)25(4,5)37-27;25-16-2-1-15(8-22(31)32)21(9-16)33-11-13-5-18(14-3-4-30-17(7-14)10-29)23-19(6-13)20(12-34-23)24(26,27)28;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3;7-10,12,14H,6,11,13H2,1-5H3;1-7,9,12H,8,10-11,29H2,(H,31,32);4-6,13H,7H2,1-3H3/t42-;;;15-/m1..0/s1
InChIKeyXYVHFROVPBXTDC-WOOAVFCUSA-N
XLogP20.61
TPSA286.33 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.12
LogP ≤ 520.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 167698113) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.NCc1cc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is XYVHFROVPBXTDC-WOOAVFCUSA-N. The full InChI is InChI=1S/C31H31F4NO5S.C26H27BF4O6.C24H18F4N2O4.C10H15ClN2OS/c1-5-39-28(37)15-21-6-7-22(32)16-27(21)40-17-19-12-24(29-25(13-19)26(18-41-29)31(33,34)35)20-8-10-36-23(14-20)9-11-42(38)30(2,3)4;1-6-33-22(32)11-16-7-8-17(28)12-21(16)34-13-15-9-18-19(26(29,30)31)14-35-23(18)20(10-15)27-36-24(2,3)25(4,5)37-27;25-16-2-1-15(8-22(31)32)21(9-16)33-11-13-5-18(14-3-4-30-17(7-14)10-29)23-19(6-13)20(12-34-23)24(26,27)28;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3;7-10,12,14H,6,11,13H2,1-5H3;1-7,9,12H,8,10-11,29H2,(H,31,32);4-6,13H,7H2,1-3H3/t42-;;;15-/m1..0/s1.
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 1849.12 g/mol, XLogP of 20.61, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;(S)-N-[(4-chloro-2-pyridinyl)methyl]-2-methylpropane-2-sulfinamide;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 167698113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).