(3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone

C24H20F3N5O — CID 146800560

About (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone

(3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone (PubChem CID 146800560) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone
• PubChem CID: 146800560
• Molecular Formula: C24H20F3N5O
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.16
• IUPAC Name: (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone
• SMILES: Cc1cccc(C(=O)N2C3CCC2C2C3N2c2cnc(C(F)(F)F)cn2)c1-c1ccccn1
• InChI: InChI=1S/C24H20F3N5O/c1-13-5-4-6-14(20(13)15-7-2-3-10-28-15)23(33)31-16-8-9-17(31)22-21(16)32(22)19-12-29-18(11-30-19)24(25,26)27/h2-7,10-12,16-17,21-22H,8-9H2,1H3
• InChIKey: RXUTXJNBOJJCQB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 61.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone?

The IUPAC name of (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone (CID 146800560) is (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone.

What is the SMILES notation for (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone?

The canonical SMILES for (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone is Cc1cccc(C(=O)N2C3CCC2C2C3N2c2cnc(C(F)(F)F)cn2)c1-c1ccccn1.

What is the InChIKey of (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone?

The InChIKey is RXUTXJNBOJJCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-13-5-4-6-14(20(13)15-7-2-3-10-28-15)23(33)31-16-8-9-17(31)22-21(16)32(22)19-12-29-18(11-30-19)24(25,26)27/h2-7,10-12,16-17,21-22H,8-9H2,1H3.

What are the key properties of (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone?

(3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone has a molecular weight of 451.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-pyridin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]-3,8-diazatricyclo[3.2.1.02,4]octan-8-yl]methanone is sourced from PubChem (CID 146800560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).