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

C25H25FN2O3 — CID 156814457

IUPAC(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCOCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=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
InChIKeyWEGVSDGNOKQNLI-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.16
Rot. Bonds6

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 CID156814457
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCOCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=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
InChIKeyWEGVSDGNOKQNLI-UHFFFAOYSA-N
XLogP4.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).