[6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate

C20H14Cl2F3N3O5 — CID 90214636

About [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate

[6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate (PubChem CID 90214636) has the molecular formula C20H14Cl2F3N3O5 and a molecular weight of 504.25 g/mol. Its IUPAC name is [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate
• PubChem CID: 90214636
• Molecular Formula: C20H14Cl2F3N3O5
• Molecular Weight: 504.25 g/mol
• Exact Mass: 503.03
• IUPAC Name: [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate
• SMILES: CC(c1cc(Oc2ccc(OC(=O)O)nn2)ccc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C20H14Cl2F3N3O5/c1-10(19(31,20(23,24)25)11-6-7-26-15(22)8-11)13-9-12(2-3-14(13)21)32-16-4-5-17(28-27-16)33-18(29)30/h2-10,31H,1H3,(H,29,30)
• InChIKey: NDOUJGIOXZNCDX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.25
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate?

The IUPAC name of [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate (CID 90214636) is [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate.

What is the SMILES notation for [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate?

The canonical SMILES for [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate is CC(c1cc(Oc2ccc(OC(=O)O)nn2)ccc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate?

The InChIKey is NDOUJGIOXZNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O5/c1-10(19(31,20(23,24)25)11-6-7-26-15(22)8-11)13-9-12(2-3-14(13)21)32-16-4-5-17(28-27-16)33-18(29)30/h2-10,31H,1H3,(H,29,30).

What are the key properties of [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate?

[6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate has a molecular weight of 504.25 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-chloro-3-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridazin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90214636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).