(E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide

C20H21F3N6O2 — CID 163301331

About (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide

(E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide (PubChem CID 163301331) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide
• PubChem CID: 163301331
• Molecular Formula: C20H21F3N6O2
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.17
• IUPAC Name: (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide
• SMILES: CN(C(=O)/C=C/C(F)(F)F)C1CC(C)(Oc2nc(-c3cnn(C)c3)cc3nccn23)C1
• InChI: InChI=1S/C20H21F3N6O2/c1-19(9-14(10-19)28(3)17(30)4-5-20(21,22)23)31-18-26-15(13-11-25-27(2)12-13)8-16-24-6-7-29(16)18/h4-8,11-12,14H,9-10H2,1-3H3/b5-4+
• InChIKey: KJLGXDFKVLBIET-SNAWJCMRSA-N
• XLogP: 3.01
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide?

The IUPAC name of (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide (CID 163301331) is (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide.

What is the SMILES notation for (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide?

The canonical SMILES for (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide is CN(C(=O)/C=C/C(F)(F)F)C1CC(C)(Oc2nc(-c3cnn(C)c3)cc3nccn23)C1.

What is the InChIKey of (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide?

The InChIKey is KJLGXDFKVLBIET-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-19(9-14(10-19)28(3)17(30)4-5-20(21,22)23)31-18-26-15(13-11-25-27(2)12-13)8-16-24-6-7-29(16)18/h4-8,11-12,14H,9-10H2,1-3H3/b5-4+.

What are the key properties of (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide?

(E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide has a molecular weight of 434.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4,4,4-trifluoro-N-methyl-N-[3-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutyl]but-2-enamide is sourced from PubChem (CID 163301331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).