1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol

C39H39BrClF4IN4O8S — CID 158612714

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol (PubChem CID 158612714) has the molecular formula C39H39BrClF4IN4O8S and a molecular weight of 1042.08 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol
• PubChem CID: 158612714
• Molecular Formula: C39H39BrClF4IN4O8S
• Molecular Weight: 1042.08 g/mol
• Exact Mass: 1040.03
• IUPAC Name: 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol
• SMILES: COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(C)S(=O)(=O)C1(C[C@H](O)CO)CC1.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21
• InChI: InChI=1S/C21H23F3INO5S.C18H16BrClFN3O3/c1-11(32(29,30)21(5-6-21)9-13(28)10-27)18-17(31-2)8-15(23)19(24)20(18)26-16-4-3-12(25)7-14(16)22;1-24-9-22-18-14(24)7-11(15(26)8-27-5-4-25)17(16(18)21)23-13-3-2-10(19)6-12(13)20/h3-4,7-8,11,13,26-28H,5-6,9-10H2,1-2H3;2-3,6-7,9,23,25H,4-5,8H2,1H3/t11?,13-;/m0./s1
• InChIKey: HXANHDOWKLITIO-IYWIJXFJSA-N
• XLogP: 8.28
• TPSA: 172.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.08
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol?

The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol (CID 158612714) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol.

What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol?

The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol is COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(C)S(=O)(=O)C1(C[C@H](O)CO)CC1.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21.

What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol?

The InChIKey is HXANHDOWKLITIO-IYWIJXFJSA-N. The full InChI is InChI=1S/C21H23F3INO5S.C18H16BrClFN3O3/c1-11(32(29,30)21(5-6-21)9-13(28)10-27)18-17(31-2)8-15(23)19(24)20(18)26-16-4-3-12(25)7-14(16)22;1-24-9-22-18-14(24)7-11(15(26)8-27-5-4-25)17(16(18)21)23-13-3-2-10(19)6-12(13)20/h3-4,7-8,11,13,26-28H,5-6,9-10H2,1-2H3;2-3,6-7,9,23,25H,4-5,8H2,1H3/t11?,13-;/m0./s1.

What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol?

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol has a molecular weight of 1042.08 g/mol, XLogP of 8.28, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol is sourced from PubChem (CID 158612714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).