ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate

C30H29F5N2O5S — CID 170059507

About ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate

ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 170059507) has the molecular formula C30H29F5N2O5S and a molecular weight of 624.63 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• PubChem CID: 170059507
• Molecular Formula: C30H29F5N2O5S
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.17
• IUPAC Name: ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CNS(=O)C(C)(C)C)c2F)c2occ(C(F)(F)F)c2c1
• InChI: InChI=1S/C30H29F5N2O5S/c1-5-40-26(38)12-18-6-7-19(31)13-25(18)41-15-17-10-21(28-22(11-17)23(16-42-28)30(33,34)35)20-8-9-36-24(27(20)32)14-37-43(39)29(2,3)4/h6-11,13,16,37H,5,12,14-15H2,1-4H3
• InChIKey: JOCKTYUGDBXXKY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (CID 170059507) is ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CNS(=O)C(C)(C)C)c2F)c2occ(C(F)(F)F)c2c1.

What is the InChIKey of ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The InChIKey is JOCKTYUGDBXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N2O5S/c1-5-40-26(38)12-18-6-7-19(31)13-25(18)41-15-17-10-21(28-22(11-17)23(16-42-28)30(33,34)35)20-8-9-36-24(27(20)32)14-37-43(39)29(2,3)4/h6-11,13,16,37H,5,12,14-15H2,1-4H3.

What are the key properties of ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 624.63 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 170059507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).