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

C23H23FN4O2 — CID 156814835

IUPAC[3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1nccnc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C23H23FN4O2/c1-2-20-22(26-9-8-25-20)15-3-5-19(17(11-15)14-29)16-7-10-28(13-16)23(30)21-6-4-18(24)12-27-21/h3-6,8-9,11-12,16,29H,2,7,10,13-14H2,1H3
InChIKeyKDCBKUSGASOQAK-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.36
Rot. Bonds5

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

[3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814835) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814835
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name[3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1nccnc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C23H23FN4O2/c1-2-20-22(26-9-8-25-20)15-3-5-19(17(11-15)14-29)16-7-10-28(13-16)23(30)21-6-4-18(24)12-27-21/h3-6,8-9,11-12,16,29H,2,7,10,13-14H2,1H3
InChIKeyKDCBKUSGASOQAK-UHFFFAOYSA-N
XLogP3.36
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814835) is [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is CCc1nccnc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is KDCBKUSGASOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-2-20-22(26-9-8-25-20)15-3-5-19(17(11-15)14-29)16-7-10-28(13-16)23(30)21-6-4-18(24)12-27-21/h3-6,8-9,11-12,16,29H,2,7,10,13-14H2,1H3.
What are the key properties of [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 406.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).