(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

C22H19F3N4O2 — CID 146455282

About (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 146455282) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

• Compound Name: (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
• PubChem CID: 146455282
• Molecular Formula: C22H19F3N4O2
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.15
• IUPAC Name: (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
• SMILES: COc1cccc(C(=O)N2[C@@H]3CC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)n1
• InChI: InChI=1S/C22H19F3N4O2/c1-28-21(11-8-14(23)19(25)15(24)9-11)13-10-12-6-7-17(20(13)27-28)29(12)22(30)16-4-3-5-18(26-16)31-2/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: BLDUWDCDVXOKAL-PXAZEXFGSA-N
• XLogP: 3.81
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?

The IUPAC name of (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146455282) is (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

What is the SMILES notation for (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?

The canonical SMILES for (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is COc1cccc(C(=O)N2[C@@H]3CC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)n1.

What is the InChIKey of (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?

The InChIKey is BLDUWDCDVXOKAL-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-28-21(11-8-14(23)19(25)15(24)9-11)13-10-12-6-7-17(20(13)27-28)29(12)22(30)16-4-3-5-18(26-16)31-2/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m1/s1.

What are the key properties of (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?

(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 428.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146455282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).