(3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone

C24H18F4N6O — CID 154030004

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone (PubChem CID 154030004) has the molecular formula C24H18F4N6O and a molecular weight of 482.44 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone
• PubChem CID: 154030004
• Molecular Formula: C24H18F4N6O
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.15
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1CC2C=C3C2CC(Nc2cnc(C(F)(F)F)cn2)C31
• InChI: InChI=1S/C24H18F4N6O/c25-16-4-1-3-13(20(16)22-29-5-2-6-30-22)23(35)34-11-12-7-15-14(12)8-17(21(15)34)33-19-10-31-18(9-32-19)24(26,27)28/h1-7,9-10,12,14,17,21H,8,11H2,(H,32,33)
• InChIKey: AGVHWTAJZCEUGR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone (CID 154030004) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2C=C3C2CC(Nc2cnc(C(F)(F)F)cn2)C31.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone?

The InChIKey is AGVHWTAJZCEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O/c25-16-4-1-3-13(20(16)22-29-5-2-6-30-22)23(35)34-11-12-7-15-14(12)8-17(21(15)34)33-19-10-31-18(9-32-19)24(26,27)28/h1-7,9-10,12,14,17,21H,8,11H2,(H,32,33).

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone has a molecular weight of 482.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-5-azatricyclo[4.3.0.03,9]non-1-en-5-yl]methanone is sourced from PubChem (CID 154030004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).