4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one

C18H17F2N7O2 — CID 167438740

IUPAC4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
SMILESO=C1CN(c2ccc(OCc3cnnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C18H17F2N7O2/c19-18(20)12-1-3-13(4-2-12)27-14(9-22-25-27)11-29-17-6-5-15(23-24-17)26-8-7-21-16(28)10-26/h1-6,9,18H,7-8,10-11H2,(H,21,28)
InChIKeyYRDUEGFQAGTLFI-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.51
Rot. Bonds6

About 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one

4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one (PubChem CID 167438740) has the molecular formula C18H17F2N7O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
PubChem CID167438740
Molecular FormulaC18H17F2N7O2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
SMILESO=C1CN(c2ccc(OCc3cnnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C18H17F2N7O2/c19-18(20)12-1-3-13(4-2-12)27-14(9-22-25-27)11-29-17-6-5-15(23-24-17)26-8-7-21-16(28)10-26/h1-6,9,18H,7-8,10-11H2,(H,21,28)
InChIKeyYRDUEGFQAGTLFI-UHFFFAOYSA-N
XLogP1.51
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one with MolForge

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Related Compounds

US11104665, Example 1.5
CID 146538582
1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587423
1-[4-[4-[(1R)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587437
1-[4-[4-[1-[[6-[[6-(Trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587445
1-[4-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 155770087
1-[5-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 155770092
1-[4-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone
CID 155770102
US11485727, Example 2.19
CID 155770062
US11485727, Example 2.11
CID 155770065
US11485727, Example 2.13
CID 155770066
US11485727, Example 3
CID 155770068
US11485727, Example 1.4
CID 155770081

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one (CID 167438740) is 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The canonical SMILES for 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one is O=C1CN(c2ccc(OCc3cnnn3-c3ccc(C(F)F)cc3)nn2)CCN1.
What is the InChIKey of 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The InChIKey is YRDUEGFQAGTLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O2/c19-18(20)12-1-3-13(4-2-12)27-14(9-22-25-27)11-29-17-6-5-15(23-24-17)26-8-7-21-16(28)10-26/h1-6,9,18H,7-8,10-11H2,(H,21,28).
What are the key properties of 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one has a molecular weight of 401.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-[4-(difluoromethyl)phenyl]triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one is sourced from PubChem (CID 167438740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).