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

C90H99BClF6N5O16S2 — CID 157088211

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane (PubChem CID 157088211) has the molecular formula C90H99BClF6N5O16S2 and a molecular weight of 1731.19 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane
• PubChem CID: 157088211
• Molecular Formula: C90H99BClF6N5O16S2
• Molecular Weight: 1731.19 g/mol
• Exact Mass: 1729.62
• IUPAC Name: 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane
• SMILES: C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2)c2oc(F)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(F)cc2c1.NCc1cc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3cc(F)oc23)ccn1
• InChI: InChI=1S/C29H30F2N2O5S.C25H27BF2O6.C23H18F2N2O4.C11H16ClNOS.2CH4/c1-5-36-27(34)14-20-6-7-22(30)15-25(20)37-17-18-10-21-13-26(31)38-28(21)24(11-18)19-8-9-32-23(12-19)16-33-39(35)29(2,3)4;1-6-30-22(29)12-16-7-8-18(27)13-20(16)31-14-15-9-17-11-21(28)32-23(17)19(10-15)26-33-24(2,3)25(4,5)34-26;24-17-2-1-15(9-22(28)29)20(10-17)30-12-13-5-16-8-21(25)31-23(16)19(6-13)14-3-4-27-18(7-14)11-26;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;/h6-13,15,33H,5,14,16-17H2,1-4H3;7-11,13H,6,12,14H2,1-5H3;1-8,10H,9,11-12,26H2,(H,28,29);4,6,8H,5,7H2,1-3H3;2*1H4/t39-;;;15-;;/m0..1../s1
• InChIKey: AEINEMHQPBDPHW-NJAZPMCDSA-N
• XLogP: 19.24
• TPSA: 286.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.19
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane?

The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane (CID 157088211) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane.

What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane?

The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane is C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2)c2oc(F)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(F)cc2c1.NCc1cc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3cc(F)oc23)ccn1.

What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane?

The InChIKey is AEINEMHQPBDPHW-NJAZPMCDSA-N. The full InChI is InChI=1S/C29H30F2N2O5S.C25H27BF2O6.C23H18F2N2O4.C11H16ClNOS.2CH4/c1-5-36-27(34)14-20-6-7-22(30)15-25(20)37-17-18-10-21-13-26(31)38-28(21)24(11-18)19-8-9-32-23(12-19)16-33-39(35)29(2,3)4;1-6-30-22(29)12-16-7-8-18(27)13-20(16)31-14-15-9-17-11-21(28)32-23(17)19(10-15)26-33-24(2,3)25(4,5)34-26;24-17-2-1-15(9-22(28)29)20(10-17)30-12-13-5-16-8-21(25)31-23(16)19(6-13)14-3-4-27-18(7-14)11-26;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;/h6-13,15,33H,5,14,16-17H2,1-4H3;7-11,13H,6,12,14H2,1-5H3;1-8,10H,9,11-12,26H2,(H,28,29);4,6,8H,5,7H2,1-3H3;2*1H4/t39-;;;15-;;/m0..1../s1.

What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane?

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane has a molecular weight of 1731.19 g/mol, XLogP of 19.24, 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]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane is sourced from PubChem (CID 157088211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).