2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C30H30F3N9O — CID 58563272

About 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58563272) has the molecular formula C30H30F3N9O and a molecular weight of 589.63 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58563272
• Molecular Formula: C30H30F3N9O
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cn2c(-c3cn(-c4cc(CC(=O)c5cc(N6CCN(C)CC6)c(C)c(C(F)(F)F)c5)cnc4C)nn3)cnc2cn1
• InChI: InChI=1S/C30H30F3N9O/c1-18-16-41-27(14-36-29(41)15-34-18)24-17-42(38-37-24)26-9-21(13-35-20(26)3)10-28(43)22-11-23(30(31,32)33)19(2)25(12-22)40-7-5-39(4)6-8-40/h9,11-17H,5-8,10H2,1-4H3
• InChIKey: VMJTUVPZTYWORK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 97.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58563272) is 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cn2c(-c3cn(-c4cc(CC(=O)c5cc(N6CCN(C)CC6)c(C)c(C(F)(F)F)c5)cnc4C)nn3)cnc2cn1.

What is the InChIKey of 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is VMJTUVPZTYWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O/c1-18-16-41-27(14-36-29(41)15-34-18)24-17-42(38-37-24)26-9-21(13-35-20(26)3)10-28(43)22-11-23(30(31,32)33)19(2)25(12-22)40-7-5-39(4)6-8-40/h9,11-17H,5-8,10H2,1-4H3.

What are the key properties of 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 589.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58563272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).