2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid

C27H26ClF3N6O3 — CID 154957094

About 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid

2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid (PubChem CID 154957094) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid
• PubChem CID: 154957094
• Molecular Formula: C27H26ClF3N6O3
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid
• SMILES: Cc1ccn(-c2cc(Cl)ccc2C(Oc2nccn3c(C4=CCC(CC(N)C(=O)O)CC4)cnc23)C(F)(F)F)n1
• InChI: InChI=1S/C27H26ClF3N6O3/c1-15-8-10-37(35-15)21-13-18(28)6-7-19(21)23(27(29,30)31)40-25-24-34-14-22(36(24)11-9-33-25)17-4-2-16(3-5-17)12-20(32)26(38)39/h4,6-11,13-14,16,20,23H,2-3,5,12,32H2,1H3,(H,38,39)
• InChIKey: DOQNVUXYQULANJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 120.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid (CID 154957094) is 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2C(Oc2nccn3c(C4=CCC(CC(N)C(=O)O)CC4)cnc23)C(F)(F)F)n1.

What is the InChIKey of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid?

The InChIKey is DOQNVUXYQULANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-15-8-10-37(35-15)21-13-18(28)6-7-19(21)23(27(29,30)31)40-25-24-34-14-22(36(24)11-9-33-25)17-4-2-16(3-5-17)12-20(32)26(38)39/h4,6-11,13-14,16,20,23H,2-3,5,12,32H2,1H3,(H,38,39).

What are the key properties of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid?

2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 574.99 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 154957094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).