5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C27H27F3N6O — CID 149234250

About 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 149234250) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 149234250
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: CN1CCN(c2ncc(-c3ccn4c(-c5cccc(CC(=O)CCC(F)(F)F)c5)cnc4c3)cn2)CC1
• InChI: InChI=1S/C27H27F3N6O/c1-34-9-11-35(12-10-34)26-32-16-22(17-33-26)20-6-8-36-24(18-31-25(36)15-20)21-4-2-3-19(13-21)14-23(37)5-7-27(28,29)30/h2-4,6,8,13,15-18H,5,7,9-12,14H2,1H3
• InChIKey: XKXGQYBZQAOGGA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 66.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 149234250) is 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CN1CCN(c2ncc(-c3ccn4c(-c5cccc(CC(=O)CCC(F)(F)F)c5)cnc4c3)cn2)CC1.

What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The InChIKey is XKXGQYBZQAOGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-34-9-11-35(12-10-34)26-32-16-22(17-33-26)20-6-8-36-24(18-31-25(36)15-20)21-4-2-3-19(13-21)14-23(37)5-7-27(28,29)30/h2-4,6,8,13,15-18H,5,7,9-12,14H2,1H3.

What are the key properties of 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 508.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 149234250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).