4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H23F3N6O2 — CID 139465830

About 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 139465830) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 139465830
• Molecular Formula: C27H23F3N6O2
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12
• InChI: InChI=1S/C27H23F3N6O2/c1-2-21(37)35-15-6-4-7-19(35)25-34-22(23-24(27(28,29)30)32-14-16-36(23)25)17-9-11-18(12-10-17)26(38)33-20-8-3-5-13-31-20/h2-3,5,8-14,16,19H,1,4,6-7,15H2,(H,31,33,38)
• InChIKey: NHWPWSGARXTBMC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 139465830) is 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.

What is the InChIKey of 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is NHWPWSGARXTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-2-21(37)35-15-6-4-7-19(35)25-34-22(23-24(27(28,29)30)32-14-16-36(23)25)17-9-11-18(12-10-17)26(38)33-20-8-3-5-13-31-20/h2-3,5,8-14,16,19H,1,4,6-7,15H2,(H,31,33,38).

What are the key properties of 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 520.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139465830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).