[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

C25H24FN3O2 — CID 166004430

IUPAC[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CCC(c2ncc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C25H24FN3O2/c26-20-7-8-23(27-13-20)25(31)29-10-9-17(14-29)24-19(15-30)11-18(12-28-24)22-4-2-1-3-21(22)16-5-6-16/h1-4,7-8,11-13,16-17,30H,5-6,9-10,14-15H2
InChIKeyVIYNBJJTZSKUFN-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.28
Rot. Bonds5

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

[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 166004430) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID166004430
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CCC(c2ncc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C25H24FN3O2/c26-20-7-8-23(27-13-20)25(31)29-10-9-17(14-29)24-19(15-30)11-18(12-28-24)22-4-2-1-3-21(22)16-5-6-16/h1-4,7-8,11-13,16-17,30H,5-6,9-10,14-15H2
InChIKeyVIYNBJJTZSKUFN-UHFFFAOYSA-N
XLogP4.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 166004430) is [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is O=C(c1ccc(F)cn1)N1CCC(c2ncc(-c3ccccc3C3CC3)cc2CO)C1.
What is the InChIKey of [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is VIYNBJJTZSKUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-20-7-8-23(27-13-20)25(31)29-10-9-17(14-29)24-19(15-30)11-18(12-28-24)22-4-2-1-3-21(22)16-5-6-16/h1-4,7-8,11-13,16-17,30H,5-6,9-10,14-15H2.
What are the key properties of [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 417.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-cyclopropylphenyl)-3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 166004430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).