(3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone

C28H26F3N5O — CID 168822238

About (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone

(3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone (PubChem CID 168822238) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone.

Molecular Properties

• Compound Name: (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
• PubChem CID: 168822238
• Molecular Formula: C28H26F3N5O
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
• SMILES: C#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)C5CC(C)(C)C5)c(C)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C28H26F3N5O/c1-5-9-35-16-21(25(34-35)28(29,30)31)23-15-33-26-22(32-8-10-36(23)26)12-18-6-7-20(17(2)11-18)24(37)19-13-27(3,4)14-19/h1,6-8,10-11,15-16,19H,9,12-14H2,2-4H3
• InChIKey: JUOCWDDTIYSPEU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 65.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?

The IUPAC name of (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone (CID 168822238) is (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone.

What is the SMILES notation for (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?

The canonical SMILES for (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone is C#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)C5CC(C)(C)C5)c(C)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?

The InChIKey is JUOCWDDTIYSPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-5-9-35-16-21(25(34-35)28(29,30)31)23-15-33-26-22(32-8-10-36(23)26)12-18-6-7-20(17(2)11-18)24(37)19-13-27(3,4)14-19/h1,6-8,10-11,15-16,19H,9,12-14H2,2-4H3.

What are the key properties of (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?

(3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone has a molecular weight of 505.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylcyclobutyl)-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone is sourced from PubChem (CID 168822238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).