6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C19H16F3N3O3 — CID 156774788

About 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 156774788) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 156774788
• Molecular Formula: C19H16F3N3O3
• Molecular Weight: 391.35 g/mol
• Exact Mass: 391.11
• IUPAC Name: 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid
• SMILES: N#CC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cn1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)13-2-4-15(5-3-13)28-16-9-14(7-8-23)25(11-16)17-6-1-12(10-24-17)18(26)27/h1-6,10,14,16H,7,9,11H2,(H,26,27)/t14-,16-/m1/s1
• InChIKey: HKAMRMIEQCMNLZ-GDBMZVCRSA-N
• XLogP: 3.74
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.35
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 156774788) is 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid is N#CC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is HKAMRMIEQCMNLZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-19(21,22)13-2-4-15(5-3-13)28-16-9-14(7-8-23)25(11-16)17-6-1-12(10-24-17)18(26)27/h1-6,10,14,16H,7,9,11H2,(H,26,27)/t14-,16-/m1/s1.

What are the key properties of 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid?

6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 391.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 156774788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).