3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile

C34H35FN6O2 — CID 170764795

About 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 170764795) has the molecular formula C34H35FN6O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 170764795
• Molecular Formula: C34H35FN6O2
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.28
• IUPAC Name: 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile
• SMILES: Cc1ccc2nc(CN3CCC4=C(CCN(c5cccc(OCc6ccc(C#N)cc6F)n5)C4)C3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H35FN6O2/c1-23-5-8-30-31(15-23)41(20-28-11-14-42-28)33(37-30)21-39-12-9-26-19-40(13-10-25(26)18-39)32-3-2-4-34(38-32)43-22-27-7-6-24(17-36)16-29(27)35/h2-8,15-16,28H,9-14,18-22H2,1H3
• InChIKey: BMPCMZRHMDRXSE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 170764795) is 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile is Cc1ccc2nc(CN3CCC4=C(CCN(c5cccc(OCc6ccc(C#N)cc6F)n5)C4)C3)n(CC3CCO3)c2c1.

What is the InChIKey of 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is BMPCMZRHMDRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2/c1-23-5-8-30-31(15-23)41(20-28-11-14-42-28)33(37-30)21-39-12-9-26-19-40(13-10-25(26)18-39)32-3-2-4-34(38-32)43-22-27-7-6-24(17-36)16-29(27)35/h2-8,15-16,28H,9-14,18-22H2,1H3.

What are the key properties of 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile?

3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 578.69 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[6-[6-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-1,3,4,5,7,8-hexahydro-2,6-naphthyridin-2-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 170764795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).