2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid

C22H16Cl2F3N3O4 — CID 59508695

About 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid

2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid (PubChem CID 59508695) has the molecular formula C22H16Cl2F3N3O4 and a molecular weight of 514.29 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 59508695
• Molecular Formula: C22H16Cl2F3N3O4
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.05
• IUPAC Name: 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid
• SMILES: C[C@H](c1ccc(C(=O)Nc2cc(C(=O)O)ccn2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C22H16Cl2F3N3O4/c1-11(21(34,22(25,26)27)14-5-7-28-17(24)10-14)15-3-2-12(8-16(15)23)19(31)30-18-9-13(20(32)33)4-6-29-18/h2-11,34H,1H3,(H,32,33)(H,29,30,31)/t11-,21-/m1/s1
• InChIKey: GSIXLEHQRNEEBZ-WSVYEEACSA-N
• XLogP: 5.29
• TPSA: 112.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid (CID 59508695) is 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid is C[C@H](c1ccc(C(=O)Nc2cc(C(=O)O)ccn2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?

The InChIKey is GSIXLEHQRNEEBZ-WSVYEEACSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4/c1-11(21(34,22(25,26)27)14-5-7-28-17(24)10-14)15-3-2-12(8-16(15)23)19(31)30-18-9-13(20(32)33)4-6-29-18/h2-11,34H,1H3,(H,32,33)(H,29,30,31)/t11-,21-/m1/s1.

What are the key properties of 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?

2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid has a molecular weight of 514.29 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 59508695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).