6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid

C21H16Cl2F3N3O4 — CID 59508729

About 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid

6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 59508729) has the molecular formula C21H16Cl2F3N3O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid
• PubChem CID: 59508729
• Molecular Formula: C21H16Cl2F3N3O4
• Molecular Weight: 502.28 g/mol
• Exact Mass: 501.05
• IUPAC Name: 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(COc2ccc(C(=O)O)nn2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H16Cl2F3N3O4/c1-11(20(32,21(24,25)26)13-6-7-27-17(23)9-13)14-3-2-12(8-15(14)22)10-33-18-5-4-16(19(30)31)28-29-18/h2-9,11,32H,10H2,1H3,(H,30,31)/t11-,20-/m1/s1
• InChIKey: ZVPBUAUZFOEQJL-BIBXISHDSA-N
• XLogP: 5.01
• TPSA: 105.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.28
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid (CID 59508729) is 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid is C[C@H](c1ccc(COc2ccc(C(=O)O)nn2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid?

The InChIKey is ZVPBUAUZFOEQJL-BIBXISHDSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O4/c1-11(20(32,21(24,25)26)13-6-7-27-17(23)9-13)14-3-2-12(8-15(14)22)10-33-18-5-4-16(19(30)31)28-29-18/h2-9,11,32H,10H2,1H3,(H,30,31)/t11-,20-/m1/s1.

What are the key properties of 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid?

6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 502.28 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 59508729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).