N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide

C25H19FN4O3 — CID 50776966

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C25H19FN4O3/c26-19-6-2-17(3-7-19)21-10-12-24(30-29-21)28-20-8-4-18(5-9-20)25(31)27-14-16-1-11-22-23(13-16)33-15-32-22/h1-13H,14-15H2,(H,27,31)(H,28,30)
InChIKeyXTHBKRFOXGIPTM-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.68
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide (PubChem CID 50776966) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
PubChem CID50776966
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C25H19FN4O3/c26-19-6-2-17(3-7-19)21-10-12-24(30-29-21)28-20-8-4-18(5-9-20)25(31)27-14-16-1-11-22-23(13-16)33-15-32-22/h1-13H,14-15H2,(H,27,31)(H,28,30)
InChIKeyXTHBKRFOXGIPTM-UHFFFAOYSA-N
XLogP4.68
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 46320731
6-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119622
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(3-methoxyphenoxy)pyridazin-3-yl]benzamide
CID 46386955
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-yl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128499
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide (CID 50776966) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The InChIKey is XTHBKRFOXGIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c26-19-6-2-17(3-7-19)21-10-12-24(30-29-21)28-20-8-4-18(5-9-20)25(31)27-14-16-1-11-22-23(13-16)33-15-32-22/h1-13H,14-15H2,(H,27,31)(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide has a molecular weight of 442.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide is sourced from PubChem (CID 50776966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).