4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide

C21H16F4N6O — CID 60521206

IUPAC4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide
SMILESCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F4N6O/c1-12(26-17-10-11-18-28-29-20(21(23,24)25)31(18)30-17)13-4-8-16(9-5-13)27-19(32)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,26,30)(H,27,32)
InChIKeyYSAWWEFJMXQBPC-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.71
Rot. Bonds5

About 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide

4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide (PubChem CID 60521206) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide
PubChem CID60521206
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide
SMILESCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F4N6O/c1-12(26-17-10-11-18-28-29-20(21(23,24)25)31(18)30-17)13-4-8-16(9-5-13)27-19(32)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,26,30)(H,27,32)
InChIKeyYSAWWEFJMXQBPC-UHFFFAOYSA-N
XLogP4.71
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
4-fluoro-N-[6-(1-phenylethylamino)-3-pyridinyl]benzamide
CID 113011864
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133363383
6-(1-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109118785
3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489323
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N-[4-[1-[[2-(cyclopropylmethylamino)acetyl]amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 119744056
N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96541120
4-fluoro-N-[4-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]phenyl]benzamide
CID 60537913
2-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 106950548
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide (CID 60521206) is 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide is CC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide?
The InChIKey is YSAWWEFJMXQBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c1-12(26-17-10-11-18-28-29-20(21(23,24)25)31(18)30-17)13-4-8-16(9-5-13)27-19(32)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,26,30)(H,27,32).
What are the key properties of 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide?
4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide has a molecular weight of 444.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 60521206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).