[8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone

C41H28Cl2F4N8O4 — CID 176553476

About [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone

[8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone (PubChem CID 176553476) has the molecular formula C41H28Cl2F4N8O4 and a molecular weight of 843.62 g/mol. Its IUPAC name is [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone
• PubChem CID: 176553476
• Molecular Formula: C41H28Cl2F4N8O4
• Molecular Weight: 843.62 g/mol
• Exact Mass: 842.15
• IUPAC Name: [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)c3cnc4c(Cl)nc([C@@H](C)Cc5cc(-c6cc(C(O)c7cnc8c(Cl)nccn78)c(F)cn6)cc(F)c5OC)cn34)c(F)cn2)cc1F
• InChI: InChI=1S/C41H28Cl2F4N8O4/c1-19(31-18-55-33(17-52-41(55)39(43)53-31)36(57)23-12-29(49-14-27(23)46)20-4-5-34(58-2)25(44)10-20)8-22-9-21(11-26(45)37(22)59-3)30-13-24(28(47)15-50-30)35(56)32-16-51-40-38(42)48-6-7-54(32)40/h4-7,9-19,35,56H,8H2,1-3H3/t19-,35?/m0/s1
• InChIKey: PEEZBRRYNAFEEU-WUTYVCDSSA-N
• XLogP: 8.44
• TPSA: 141.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.62
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone?

The IUPAC name of [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone (CID 176553476) is [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone.

What is the SMILES notation for [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone?

The canonical SMILES for [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone is COc1ccc(-c2cc(C(=O)c3cnc4c(Cl)nc([C@@H](C)Cc5cc(-c6cc(C(O)c7cnc8c(Cl)nccn78)c(F)cn6)cc(F)c5OC)cn34)c(F)cn2)cc1F.

What is the InChIKey of [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone?

The InChIKey is PEEZBRRYNAFEEU-WUTYVCDSSA-N. The full InChI is InChI=1S/C41H28Cl2F4N8O4/c1-19(31-18-55-33(17-52-41(55)39(43)53-31)36(57)23-12-29(49-14-27(23)46)20-4-5-34(58-2)25(44)10-20)8-22-9-21(11-26(45)37(22)59-3)30-13-24(28(47)15-50-30)35(56)32-16-51-40-38(42)48-6-7-54(32)40/h4-7,9-19,35,56H,8H2,1-3H3/t19-,35?/m0/s1.

What are the key properties of [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone?

[8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone has a molecular weight of 843.62 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-6-[(2S)-1-[5-[4-[(8-chloroimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-5-fluoro-2-pyridinyl]-3-fluoro-2-methoxyphenyl]propan-2-yl]imidazo[1,2-a]pyrazin-3-yl]-[5-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 176553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).