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

C33H41FN8O5 — CID 166959449

IUPACN'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
SMILESCN(CC(=O)NCCCCCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1
InChIInChI=1S/C33H41FN8O5/c1-42(24-30(44)38-15-5-2-3-6-17-46-19-20-47-18-7-4-13-35)31(45)11-10-29(43)40-28-23-39-33(26-12-16-37-22-27(26)34)32(41-28)25-9-8-14-36-21-25/h8-9,12,14,16,21-23H,2-7,10-11,15,17-20,24H2,1H3,(H,38,44)(H,40,41,43)
InChIKeyGPEWOBFDPCDXIZ-UHFFFAOYSA-N
MW648.74 g/mol
LogP3.93
Rot. Bonds21

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

N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide (PubChem CID 166959449) has the molecular formula C33H41FN8O5 and a molecular weight of 648.74 g/mol. Its IUPAC name is N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
PubChem CID166959449
Molecular FormulaC33H41FN8O5
Molecular Weight648.74 g/mol
Exact Mass648.32
IUPAC NameN'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide
SMILESCN(CC(=O)NCCCCCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1
InChIInChI=1S/C33H41FN8O5/c1-42(24-30(44)38-15-5-2-3-6-17-46-19-20-47-18-7-4-13-35)31(45)11-10-29(43)40-28-23-39-33(26-12-16-37-22-27(26)34)32(41-28)25-9-8-14-36-21-25/h8-9,12,14,16,21-23H,2-7,10-11,15,17-20,24H2,1H3,(H,38,44)(H,40,41,43)
InChIKeyGPEWOBFDPCDXIZ-UHFFFAOYSA-N
XLogP3.93
TPSA172.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The IUPAC name of N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide (CID 166959449) is N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide.
What is the SMILES notation for N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The canonical SMILES for N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide is CN(CC(=O)NCCCCCCOCCOCCCC#N)C(=O)CCC(=O)Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1.
What is the InChIKey of N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
The InChIKey is GPEWOBFDPCDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O5/c1-42(24-30(44)38-15-5-2-3-6-17-46-19-20-47-18-7-4-13-35)31(45)11-10-29(43)40-28-23-39-33(26-12-16-37-22-27(26)34)32(41-28)25-9-8-14-36-21-25/h8-9,12,14,16,21-23H,2-7,10-11,15,17-20,24H2,1H3,(H,38,44)(H,40,41,43).
What are the key properties of N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide?
N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide has a molecular weight of 648.74 g/mol, XLogP of 3.93, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6-[2-(3-cyanopropoxy)ethoxy]hexylamino]-2-oxoethyl]-N-[5-(3-fluoro-4-pyridinyl)-6-pyridin-3-ylpyrazin-2-yl]-N'-methylbutanediamide is sourced from PubChem (CID 166959449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).