1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone

C21H23F2N7O2 — CID 167438896

IUPAC1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CC1
InChIInChI=1S/C21H23F2N7O2/c1-14-18(30(27-24-14)17-5-3-16(4-6-17)21(22)23)13-32-20-8-7-19(25-26-20)29-11-9-28(10-12-29)15(2)31/h3-8,21H,9-13H2,1-2H3
InChIKeyHBXNFNUVMZMEID-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.55
Rot. Bonds6

About 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone

1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 167438896) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID167438896
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CC1
InChIInChI=1S/C21H23F2N7O2/c1-14-18(30(27-24-14)17-5-3-16(4-6-17)21(22)23)13-32-20-8-7-19(25-26-20)29-11-9-28(10-12-29)15(2)31/h3-8,21H,9-13H2,1-2H3
InChIKeyHBXNFNUVMZMEID-UHFFFAOYSA-N
XLogP2.55
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone (CID 167438896) is 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is HBXNFNUVMZMEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-14-18(30(27-24-14)17-5-3-16(4-6-17)21(22)23)13-32-20-8-7-19(25-26-20)29-11-9-28(10-12-29)15(2)31/h3-8,21H,9-13H2,1-2H3.
What are the key properties of 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone?
1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 443.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167438896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).