4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

C21H13F8N3OS — CID 142401393

About 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (PubChem CID 142401393) has the molecular formula C21H13F8N3OS and a molecular weight of 507.41 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
• PubChem CID: 142401393
• Molecular Formula: C21H13F8N3OS
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.07
• IUPAC Name: 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
• SMILES: Oc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(S(F)(F)(F)(F)F)c4)cn23)c(F)c1
• InChI: InChI=1S/C21H13F8N3OS/c22-13-4-3-11(5-17(13)34(25,26,27,28)29)16-9-32-18(8-30-16)31-20(10-1-2-10)21(32)19-14(23)6-12(33)7-15(19)24/h3-10,33H,1-2H2
• InChIKey: AGZRIWAGUYBWRZ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 50.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?

The IUPAC name of 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (CID 142401393) is 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.

What is the SMILES notation for 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?

The canonical SMILES for 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is Oc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(S(F)(F)(F)(F)F)c4)cn23)c(F)c1.

What is the InChIKey of 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?

The InChIKey is AGZRIWAGUYBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F8N3OS/c22-13-4-3-11(5-17(13)34(25,26,27,28)29)16-9-32-18(8-30-16)31-20(10-1-2-10)21(32)19-14(23)6-12(33)7-15(19)24/h3-10,33H,1-2H2.

What are the key properties of 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?

4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol has a molecular weight of 507.41 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is sourced from PubChem (CID 142401393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).