1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone

C18H19ClF3N5O — CID 160987829

IUPAC1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
SMILESCC(c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O/c1-12(18(20,21)22)14-3-2-13(11-23-14)10-17(28)27-8-6-26(7-9-27)16-5-4-15(19)24-25-16/h2-5,11-12H,6-10H2,1H3
InChIKeyTUFDZBOXAUSIKP-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone (PubChem CID 160987829) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
PubChem CID160987829
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
SMILESCC(c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N5O/c1-12(18(20,21)22)14-3-2-13(11-23-14)10-17(28)27-8-6-26(7-9-27)16-5-4-15(19)24-25-16/h2-5,11-12H,6-10H2,1H3
InChIKeyTUFDZBOXAUSIKP-UHFFFAOYSA-N
XLogP3.08
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
CID 153436126
6-[(2R)-2-methyl-4-[2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 158263473
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 155161520
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone
CID 142616895
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 139548175
2-(2-aminopyrimidin-5-yl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 165015122
2-[2-(diethylamino)pyrimidin-5-yl]-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 165015130
2-phenyl-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058240
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-(5-propan-2-yl-2-pyridinyl)ethanone
CID 157200827
2-(4-chlorophenyl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 42111861

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone (CID 160987829) is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone is CC(c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1)C(F)(F)F.
What is the InChIKey of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone?
The InChIKey is TUFDZBOXAUSIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c1-12(18(20,21)22)14-3-2-13(11-23-14)10-17(28)27-8-6-26(7-9-27)16-5-4-15(19)24-25-16/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone?
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone has a molecular weight of 413.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 160987829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).