1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone

C26H30F2N6O2 — CID 155770102

IUPAC1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C
InChIInChI=1S/C26H30F2N6O2/c1-18(35)34-13-12-33(17-26(34,2)3)21-7-4-19(5-8-21)14-30-23-10-11-24(32-31-23)36-16-20-6-9-22(25(27)28)29-15-20/h4-11,15,25H,12-14,16-17H2,1-3H3,(H,30,31)
InChIKeyMWBXRFRHHGVRKE-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.45
Rot. Bonds8

About 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone

1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone (PubChem CID 155770102) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone
PubChem CID155770102
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C
InChIInChI=1S/C26H30F2N6O2/c1-18(35)34-13-12-33(17-26(34,2)3)21-7-4-19(5-8-21)14-30-23-10-11-24(32-31-23)36-16-20-6-9-22(25(27)28)29-15-20/h4-11,15,25H,12-14,16-17H2,1-3H3,(H,30,31)
InChIKeyMWBXRFRHHGVRKE-UHFFFAOYSA-N
XLogP4.45
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.45
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]-2,2-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone (CID 155770102) is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C.
What is the InChIKey of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone?
The InChIKey is MWBXRFRHHGVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-18(35)34-13-12-33(17-26(34,2)3)21-7-4-19(5-8-21)14-30-23-10-11-24(32-31-23)36-16-20-6-9-22(25(27)28)29-15-20/h4-11,15,25H,12-14,16-17H2,1-3H3,(H,30,31).
What are the key properties of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone?
1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,2-dimethylpiperazin-1-yl]ethanone has a molecular weight of 496.56 g/mol, XLogP of 4.45, 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]-2,2-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 155770102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).