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3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C22H26F4N4O4 — CID 171930250

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1c(Cc2ccc(F)c(C(=O)N3CCCNCC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O2.C2HF3O2/c1-3-15-13(2)19(26)24-23-18(15)12-14-5-6-17(21)16(11-14)20(27)25-9-4-7-22-8-10-25;3-2(4,5)1(6)7/h5-6,11,22H,3-4,7-10,12H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyWGJLVBWWNTUZLQ-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.44
Rot. Bonds4

About 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171930250) has the molecular formula C22H26F4N4O4 and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID171930250
Molecular FormulaC22H26F4N4O4
Molecular Weight486.47 g/mol
Exact Mass486.19
IUPAC Name3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1c(Cc2ccc(F)c(C(=O)N3CCCNCC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O2.C2HF3O2/c1-3-15-13(2)19(26)24-23-18(15)12-14-5-6-17(21)16(11-14)20(27)25-9-4-7-22-8-10-25;3-2(4,5)1(6)7/h5-6,11,22H,3-4,7-10,12H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyWGJLVBWWNTUZLQ-UHFFFAOYSA-N
XLogP2.44
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171930250) is 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1c(Cc2ccc(F)c(C(=O)N3CCCNCC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is WGJLVBWWNTUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.C2HF3O2/c1-3-15-13(2)19(26)24-23-18(15)12-14-5-6-17(21)16(11-14)20(27)25-9-4-7-22-8-10-25;3-2(4,5)1(6)7/h5-6,11,22H,3-4,7-10,12H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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