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

C21H16Cl2F3N3O5 — CID 90214640

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

[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate (PubChem CID 90214640) has the molecular formula C21H16Cl2F3N3O5 and a molecular weight of 518.28 g/mol. Its IUPAC name is [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate
• PubChem CID: 90214640
• Molecular Formula: C21H16Cl2F3N3O5
• Molecular Weight: 518.28 g/mol
• Exact Mass: 517.04
• IUPAC Name: [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate
• SMILES: CC(c1ccc(COc2ccc(OC(=O)O)nn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H16Cl2F3N3O5/c1-11(20(32,21(24,25)26)13-6-7-27-16(23)9-13)14-3-2-12(8-15(14)22)10-33-17-4-5-18(29-28-17)34-19(30)31/h2-9,11,32H,10H2,1H3,(H,30,31)
• InChIKey: ZJAVPSFPWLQRAR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.28
LogP ≤ 5	5.37
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-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate?

The IUPAC name of [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate (CID 90214640) is [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate.

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

The canonical SMILES for [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate is CC(c1ccc(COc2ccc(OC(=O)O)nn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.

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

The InChIKey is ZJAVPSFPWLQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O5/c1-11(20(32,21(24,25)26)13-6-7-27-16(23)9-13)14-3-2-12(8-15(14)22)10-33-17-4-5-18(29-28-17)34-19(30)31/h2-9,11,32H,10H2,1H3,(H,30,31).

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

[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate has a molecular weight of 518.28 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90214640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).