2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one

C17H17F2N7O — CID 171997643

IUPAC2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
SMILESO=c1cc(N2CCN(c3ncnc4ncccc34)CC2)cnn1CC(F)F
InChIInChI=1S/C17H17F2N7O/c18-14(19)10-26-15(27)8-12(9-23-26)24-4-6-25(7-5-24)17-13-2-1-3-20-16(13)21-11-22-17/h1-3,8-9,11,14H,4-7,10H2
InChIKeyJAUJAPSERLMKOW-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.17
Rot. Bonds4

About 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one

2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one (PubChem CID 171997643) has the molecular formula C17H17F2N7O and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
PubChem CID171997643
Molecular FormulaC17H17F2N7O
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
SMILESO=c1cc(N2CCN(c3ncnc4ncccc34)CC2)cnn1CC(F)F
InChIInChI=1S/C17H17F2N7O/c18-14(19)10-26-15(27)8-12(9-23-26)24-4-6-25(7-5-24)17-13-2-1-3-20-16(13)21-11-22-17/h1-3,8-9,11,14H,4-7,10H2
InChIKeyJAUJAPSERLMKOW-UHFFFAOYSA-N
XLogP1.17
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one (CID 171997643) is 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one is O=c1cc(N2CCN(c3ncnc4ncccc34)CC2)cnn1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is JAUJAPSERLMKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7O/c18-14(19)10-26-15(27)8-12(9-23-26)24-4-6-25(7-5-24)17-13-2-1-3-20-16(13)21-11-22-17/h1-3,8-9,11,14H,4-7,10H2.
What are the key properties of 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one?
2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 373.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 171997643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).