5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine

C28H25ClFN5O5S — CID 165104258

About 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine (PubChem CID 165104258) has the molecular formula C28H25ClFN5O5S and a molecular weight of 598.06 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
• PubChem CID: 165104258
• Molecular Formula: C28H25ClFN5O5S
• Molecular Weight: 598.06 g/mol
• Exact Mass: 597.12
• IUPAC Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
• SMILES: CCOc1cccc(-c2nc3nc(Cl)c(CS(=O)(=O)Cc4cccc(F)c4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C28H25ClFN5O5S/c1-4-40-23-13-6-10-19(31-23)27-34-26-28(35(27)24-21(38-2)11-7-12-22(24)39-3)32-20(25(29)33-26)16-41(36,37)15-17-8-5-9-18(30)14-17/h5-14H,4,15-16H2,1-3H3
• InChIKey: YWDXPPMABULHDW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine (CID 165104258) is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3nc(Cl)c(CS(=O)(=O)Cc4cccc(F)c4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The InChIKey is YWDXPPMABULHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O5S/c1-4-40-23-13-6-10-19(31-23)27-34-26-28(35(27)24-21(38-2)11-7-12-22(24)39-3)32-20(25(29)33-26)16-41(36,37)15-17-8-5-9-18(30)14-17/h5-14H,4,15-16H2,1-3H3.

What are the key properties of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine has a molecular weight of 598.06 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 165104258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).