2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

C16H19F3N6O — CID 171996099

IUPAC2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCCc1ncnc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)c1F
InChIInChI=1S/C16H19F3N6O/c1-2-12-15(19)16(21-10-20-12)24-5-3-23(4-6-24)11-7-14(26)25(22-8-11)9-13(17)18/h7-8,10,13H,2-6,9H2,1H3
InChIKeyVKVYAOJGKJXKJV-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.33
Rot. Bonds5

About 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 171996099) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID171996099
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCCc1ncnc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)c1F
InChIInChI=1S/C16H19F3N6O/c1-2-12-15(19)16(21-10-20-12)24-5-3-23(4-6-24)11-7-14(26)25(22-8-11)9-13(17)18/h7-8,10,13H,2-6,9H2,1H3
InChIKeyVKVYAOJGKJXKJV-UHFFFAOYSA-N
XLogP1.33
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (CID 171996099) is 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is CCc1ncnc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)c1F.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is VKVYAOJGKJXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-2-12-15(19)16(21-10-20-12)24-5-3-23(4-6-24)11-7-14(26)25(22-8-11)9-13(17)18/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 368.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 171996099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).