[4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C29H30F3N3O2 — CID 170140075

About [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 170140075) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 170140075
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: Cc1ccc(C)n1C1C=CC(COCc2ccccc2)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C29H30F3N3O2/c1-20-8-9-21(2)35(20)25-10-12-28(15-25,19-37-18-22-6-4-3-5-7-22)27(36)34-13-11-26-23(17-34)14-24(16-33-26)29(30,31)32/h3-10,12,14,16,25H,11,13,15,17-19H2,1-2H3
• InChIKey: SGOHAZGJZWIGJT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 170140075) is [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is Cc1ccc(C)n1C1C=CC(COCc2ccccc2)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is SGOHAZGJZWIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-20-8-9-21(2)35(20)25-10-12-28(15-25,19-37-18-22-6-4-3-5-7-22)27(36)34-13-11-26-23(17-34)14-24(16-33-26)29(30,31)32/h3-10,12,14,16,25H,11,13,15,17-19H2,1-2H3.

What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 509.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 170140075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).