1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

C20H24F3N5O — CID 153436126

IUPAC1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESCC(c1ccc(CC(=O)N2CCN(c3ccc(CN)nn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C20H24F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-13,24H2,1H3
InChIKeyYFCWIBWSHILHAD-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (PubChem CID 153436126) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
PubChem CID153436126
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESCC(c1ccc(CC(=O)N2CCN(c3ccc(CN)nn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C20H24F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-13,24H2,1H3
InChIKeyYFCWIBWSHILHAD-UHFFFAOYSA-N
XLogP2.49
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
CID 160987829
2-phenyl-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058240
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(5-propan-2-yl-2-pyridinyl)ethanone
CID 157200827
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122345972
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 158497459
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 155161520
1-[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 121038220
[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-yl]methanamine
CID 62968966
1-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42110691
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 70703419
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (CID 153436126) is 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is CC(c1ccc(CC(=O)N2CCN(c3ccc(CN)nn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The InChIKey is YFCWIBWSHILHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-13,24H2,1H3.
What are the key properties of 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone has a molecular weight of 407.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 153436126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).