2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide

C18H16ClFN6O — CID 56700402

IUPAC2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)c1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFN6O/c19-13-2-1-3-14(20)17(13)18(27)23-11-10-22-15-4-5-16(26-25-15)24-12-6-8-21-9-7-12/h1-9H,10-11H2,(H,22,25)(H,23,27)(H,21,24,26)
InChIKeyBZQGSHDTKMAEMJ-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide

2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide (PubChem CID 56700402) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
PubChem CID56700402
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)c1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFN6O/c19-13-2-1-3-14(20)17(13)18(27)23-11-10-22-15-4-5-16(26-25-15)24-12-6-8-21-9-7-12/h1-9H,10-11H2,(H,22,25)(H,23,27)(H,21,24,26)
InChIKeyBZQGSHDTKMAEMJ-UHFFFAOYSA-N
XLogP3.25
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide (CID 56700402) is 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide is O=C(NCCNc1ccc(Nc2ccncc2)nn1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The InChIKey is BZQGSHDTKMAEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-13-2-1-3-14(20)17(13)18(27)23-11-10-22-15-4-5-16(26-25-15)24-12-6-8-21-9-7-12/h1-9H,10-11H2,(H,22,25)(H,23,27)(H,21,24,26).
What are the key properties of 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide has a molecular weight of 386.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 56700402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).