[3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

C22H23F3N6O2 — CID 139504510

About [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

[3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (PubChem CID 139504510) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
• PubChem CID: 139504510
• Molecular Formula: C22H23F3N6O2
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.18
• IUPAC Name: [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
• SMILES: Cc1cnc(C(=O)N2CC3CC34CC(Oc3ccc(C(F)(F)F)cn3)C24)c(N(N)/C=C\N)c1
• InChI: InChI=1S/C22H23F3N6O2/c1-12-6-15(31(27)5-4-26)18(29-9-12)20(32)30-11-14-7-21(14)8-16(19(21)30)33-17-3-2-13(10-28-17)22(23,24)25/h2-6,9-10,14,16,19H,7-8,11,26-27H2,1H3/b5-4-
• InChIKey: KFUHEISOPNYBOJ-PLNGDYQASA-N
• XLogP: 2.60
• TPSA: 110.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The IUPAC name of [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (CID 139504510) is [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

What is the SMILES notation for [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The canonical SMILES for [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is Cc1cnc(C(=O)N2CC3CC34CC(Oc3ccc(C(F)(F)F)cn3)C24)c(N(N)/C=C\N)c1.

What is the InChIKey of [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The InChIKey is KFUHEISOPNYBOJ-PLNGDYQASA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-12-6-15(31(27)5-4-26)18(29-9-12)20(32)30-11-14-7-21(14)8-16(19(21)30)33-17-3-2-13(10-28-17)22(23,24)25/h2-6,9-10,14,16,19H,7-8,11,26-27H2,1H3/b5-4-.

What are the key properties of [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

[3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone has a molecular weight of 460.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[amino-[(Z)-2-aminoethenyl]amino]-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is sourced from PubChem (CID 139504510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).