(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone

C₂₅H₂₅FN₂O₃ — CID 156814457

About (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone

(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 156814457) has the molecular formula C₂₅H₂₅FN₂O₃ and a molecular weight of 420.48 g/mol. Its IUPAC name is (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 156814457
• Molecular Formula: C₂₅H₂₅FN₂O₃
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.18
• IUPAC Name: (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone
• SMILES: COCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
• InChI: InChI=1S/C25H25FN2O3/c1-31-16-19-4-2-3-5-22(19)17-6-8-23(20(12-17)15-29)18-10-11-28(14-18)25(30)24-9-7-21(26)13-27-24/h2-9,12-13,18,29H,10-11,14-16H2,1H3
• InChIKey: WEGVSDGNOKQNLI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone (CID 156814457) is (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone is COCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.

What is the InChIKey of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is WEGVSDGNOKQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-31-16-19-4-2-3-5-22(19)17-6-8-23(20(12-17)15-29)18-10-11-28(14-18)25(30)24-9-7-21(26)13-27-24/h2-9,12-13,18,29H,10-11,14-16H2,1H3.

What are the key properties of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone?

(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156814457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156814457 — identifiers, structure, computed properties (public domain)

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