azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone

C18H19F3N4O — CID 109126497

IUPACazepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C(F)(F)F)cc2)nn1)N1CCCCCC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)13-5-7-14(8-6-13)22-16-10-9-15(23-24-16)17(26)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12H2,(H,22,24)
InChIKeyHPRHCMLRFSJTHB-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.26
Rot. Bonds3

About azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone

azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone (PubChem CID 109126497) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone
PubChem CID109126497
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Nameazepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C(F)(F)F)cc2)nn1)N1CCCCCC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)13-5-7-14(8-6-13)22-16-10-9-15(23-24-16)17(26)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12H2,(H,22,24)
InChIKeyHPRHCMLRFSJTHB-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-methylanilino)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112707
(6-hydrazinylpyridazin-3-yl)-piperidin-1-ylmethanone
CID 62243082
[6-(methylamino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 62172845
[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109123607
N,N-diethyl-6-[4-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109124462
[6-(4-bromoanilino)pyridazin-3-yl]-morpholin-4-ylmethanone
CID 109114727
[6-(butan-2-ylamino)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109111348
[6-(2-chloroanilino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111996
[6-(2,4-difluoroanilino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109112053
piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
piperidin-1-yl-[6-(propylamino)pyridazin-3-yl]methanone
CID 55042849
[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109112076

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone (CID 109126497) is azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone is O=C(c1ccc(Nc2ccc(C(F)(F)F)cc2)nn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone?
The InChIKey is HPRHCMLRFSJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)13-5-7-14(8-6-13)22-16-10-9-15(23-24-16)17(26)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12H2,(H,22,24).
What are the key properties of azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone?
azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone is sourced from PubChem (CID 109126497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).