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

C26H27FN2O3 — CID 156814844

IUPAC(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C26H27FN2O3/c1-17(2)22-5-3-4-6-25(22)32-21-8-9-23(19(13-21)16-30)18-11-12-29(15-18)26(31)24-10-7-20(27)14-28-24/h3-10,13-14,17-18,30H,11-12,15-16H2,1-2H3
InChIKeyXMEBMDKSOBFDIB-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.26
Rot. Bonds6

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

(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 156814844) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
PubChem CID156814844
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C26H27FN2O3/c1-17(2)22-5-3-4-6-25(22)32-21-8-9-23(19(13-21)16-30)18-11-12-29(15-18)26(31)24-10-7-20(27)14-28-24/h3-10,13-14,17-18,30H,11-12,15-16H2,1-2H3
InChIKeyXMEBMDKSOBFDIB-UHFFFAOYSA-N
XLogP5.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.26
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-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone (CID 156814844) is (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone is CC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is XMEBMDKSOBFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-17(2)22-5-3-4-6-25(22)32-21-8-9-23(19(13-21)16-30)18-11-12-29(15-18)26(31)24-10-7-20(27)14-28-24/h3-10,13-14,17-18,30H,11-12,15-16H2,1-2H3.
What are the key properties of (5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
(5-fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 434.51 g/mol, XLogP of 5.26, 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-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156814844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).