2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid

C31H37F2N5O3 — CID 90410523

About 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid

2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (PubChem CID 90410523) has the molecular formula C31H37F2N5O3 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
• PubChem CID: 90410523
• Molecular Formula: C31H37F2N5O3
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
• SMILES: CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCC(F)(F)C2)cc1)C(=O)O
• InChI: InChI=1S/C31H37F2N5O3/c1-4-30(5-2,29(39)40)18-28-34-26-12-11-25(41-20-23-13-16-36(3)35-23)17-27(26)38(28)19-22-7-9-24(10-8-22)37-15-6-14-31(32,33)21-37/h7-13,16-17H,4-6,14-15,18-21H2,1-3H3,(H,39,40)
• InChIKey: AHBHHWPCXHUMRT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?

The IUPAC name of 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (CID 90410523) is 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid.

What is the SMILES notation for 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?

The canonical SMILES for 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCC(F)(F)C2)cc1)C(=O)O.

What is the InChIKey of 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?

The InChIKey is AHBHHWPCXHUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O3/c1-4-30(5-2,29(39)40)18-28-34-26-12-11-25(41-20-23-13-16-36(3)35-23)17-27(26)38(28)19-22-7-9-24(10-8-22)37-15-6-14-31(32,33)21-37/h7-13,16-17H,4-6,14-15,18-21H2,1-3H3,(H,39,40).

What are the key properties of 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?

2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 565.67 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-(3,3-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 90410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).