2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C29H31F3N6O6 — CID 86345571

About 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 86345571) has the molecular formula C29H31F3N6O6 and a molecular weight of 616.60 g/mol. Its IUPAC name is 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86345571
• Molecular Formula: C29H31F3N6O6
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CN1CCC(c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)CC1
• InChI: InChI=1S/C27H30N6O4.C2HF3O2/c34-25(35)17-31-9-7-20(8-10-31)23-15-28-26(32-11-13-36-14-12-32)27-29-21(16-33(23)27)18-37-24-6-5-19-3-1-2-4-22(19)30-24;3-2(4,5)1(6)7/h1-6,15-16,20H,7-14,17-18H2,(H,34,35);(H,6,7)
• InChIKey: YQLRSIXVOMLARZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 142.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 86345571) is 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCC(c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)CC1.

What is the InChIKey of 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YQLRSIXVOMLARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4.C2HF3O2/c34-25(35)17-31-9-7-20(8-10-31)23-15-28-26(32-11-13-36-14-12-32)27-29-21(16-33(23)27)18-37-24-6-5-19-3-1-2-4-22(19)30-24;3-2(4,5)1(6)7/h1-6,15-16,20H,7-14,17-18H2,(H,34,35);(H,6,7).

What are the key properties of 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 616.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86345571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).