N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide

C32H39FN8O6 — CID 166959481

IUPACN'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
SMILESCN(CC(=O)NCCCOCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1
InChIInChI=1S/C32H39FN8O6/c1-41(23-29(43)37-12-5-15-46-17-19-47-18-16-45-14-3-2-10-34)30(44)8-7-28(42)39-27-22-38-32(25-9-13-36-21-26(25)33)31(40-27)24-6-4-11-35-20-24/h4,6,9,11,13,20-22H,2-3,5,7-8,12,14-19,23H2,1H3,(H,37,43)(H,39,40,42)
InChIKeyIXMUBZAVDQAYLK-UHFFFAOYSA-N
MW650.71 g/mol
LogP2.78
Rot. Bonds21

About N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide

N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide (PubChem CID 166959481) has the molecular formula C32H39FN8O6 and a molecular weight of 650.71 g/mol. Its IUPAC name is N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
PubChem CID166959481
Molecular FormulaC32H39FN8O6
Molecular Weight650.71 g/mol
Exact Mass650.30
IUPAC NameN'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
SMILESCN(CC(=O)NCCCOCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1
InChIInChI=1S/C32H39FN8O6/c1-41(23-29(43)37-12-5-15-46-17-19-47-18-16-45-14-3-2-10-34)30(44)8-7-28(42)39-27-22-38-32(25-9-13-36-21-26(25)33)31(40-27)24-6-4-11-35-20-24/h4,6,9,11,13,20-22H,2-3,5,7-8,12,14-19,23H2,1H3,(H,37,43)(H,39,40,42)
InChIKeyIXMUBZAVDQAYLK-UHFFFAOYSA-N
XLogP2.78
TPSA181.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The IUPAC name of N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide (CID 166959481) is N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide.
What is the SMILES notation for N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The canonical SMILES for N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide is CN(CC(=O)NCCCOCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1.
What is the InChIKey of N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The InChIKey is IXMUBZAVDQAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O6/c1-41(23-29(43)37-12-5-15-46-17-19-47-18-16-45-14-3-2-10-34)30(44)8-7-28(42)39-27-22-38-32(25-9-13-36-21-26(25)33)31(40-27)24-6-4-11-35-20-24/h4,6,9,11,13,20-22H,2-3,5,7-8,12,14-19,23H2,1H3,(H,37,43)(H,39,40,42).
What are the key properties of N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide has a molecular weight of 650.71 g/mol, XLogP of 2.78, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide is sourced from PubChem (CID 166959481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).