1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

C24H26F2N6O2 — CID 155770068

IUPAC1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1
InChIInChI=1S/C24H26F2N6O2/c1-17(33)31-10-12-32(13-11-31)20-5-2-18(3-6-20)14-28-22-8-9-23(30-29-22)34-16-19-4-7-21(24(25)26)27-15-19/h2-9,15,24H,10-14,16H2,1H3,(H,28,29)
InChIKeyQPIBZYZVOADJST-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.67
Rot. Bonds8

About 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155770068) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155770068
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1
InChIInChI=1S/C24H26F2N6O2/c1-17(33)31-10-12-32(13-11-31)20-5-2-18(3-6-20)14-28-22-8-9-23(30-29-22)34-16-19-4-7-21(24(25)26)27-15-19/h2-9,15,24H,10-14,16H2,1H3,(H,28,29)
InChIKeyQPIBZYZVOADJST-UHFFFAOYSA-N
XLogP3.67
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (CID 155770068) is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QPIBZYZVOADJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-17(33)31-10-12-32(13-11-31)20-5-2-18(3-6-20)14-28-22-8-9-23(30-29-22)34-16-19-4-7-21(24(25)26)27-15-19/h2-9,15,24H,10-14,16H2,1H3,(H,28,29).
What are the key properties of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 468.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155770068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).