3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide

C26H24F2N6O4 — CID 135966609

About 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide

3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide (PubChem CID 135966609) has the molecular formula C26H24F2N6O4 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide
• PubChem CID: 135966609
• Molecular Formula: C26H24F2N6O4
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC3CCNC3)c2F)c1
• InChI: InChI=1S/C26H24F2N6O4/c1-34-10-9-32-24(34)15-3-2-4-16(11-15)37-25-20(27)22(36-17-7-8-31-13-17)21(28)26(33-25)38-19-12-14(23(29)30)5-6-18(19)35/h2-6,9-12,17,31,35H,7-8,13H2,1H3,(H3,29,30)
• InChIKey: ZIYZNPSTNDJIJJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 140.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?

The IUPAC name of 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide (CID 135966609) is 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide.

What is the SMILES notation for 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?

The canonical SMILES for 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC3CCNC3)c2F)c1.

What is the InChIKey of 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?

The InChIKey is ZIYZNPSTNDJIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O4/c1-34-10-9-32-24(34)15-3-2-4-16(11-15)37-25-20(27)22(36-17-7-8-31-13-17)21(28)26(33-25)38-19-12-14(23(29)30)5-6-18(19)35/h2-6,9-12,17,31,35H,7-8,13H2,1H3,(H3,29,30).

What are the key properties of 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?

3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide has a molecular weight of 522.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyrrolidin-3-yloxy-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135966609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).