4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one

C21H23F2N7O2 — CID 167438977

IUPAC4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC(=O)NC(C)(C)C2)nn1
InChIInChI=1S/C21H23F2N7O2/c1-13-16(30(28-25-13)15-6-4-14(5-7-15)20(22)23)11-32-19-9-8-17(26-27-19)29-10-18(31)24-21(2,3)12-29/h4-9,20H,10-12H2,1-3H3,(H,24,31)
InChIKeyNLHGXPUKOAOTRO-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.60
Rot. Bonds6

About 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one

4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one (PubChem CID 167438977) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one
PubChem CID167438977
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC(=O)NC(C)(C)C2)nn1
InChIInChI=1S/C21H23F2N7O2/c1-13-16(30(28-25-13)15-6-4-14(5-7-15)20(22)23)11-32-19-9-8-17(26-27-19)29-10-18(31)24-21(2,3)12-29/h4-9,20H,10-12H2,1-3H3,(H,24,31)
InChIKeyNLHGXPUKOAOTRO-UHFFFAOYSA-N
XLogP2.60
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one?
The IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one (CID 167438977) is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one?
The canonical SMILES for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC(=O)NC(C)(C)C2)nn1.
What is the InChIKey of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one?
The InChIKey is NLHGXPUKOAOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-13-16(30(28-25-13)15-6-4-14(5-7-15)20(22)23)11-32-19-9-8-17(26-27-19)29-10-18(31)24-21(2,3)12-29/h4-9,20H,10-12H2,1-3H3,(H,24,31).
What are the key properties of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one?
4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one has a molecular weight of 443.46 g/mol, XLogP of 2.60, 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]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-6,6-dimethylpiperazin-2-one is sourced from PubChem (CID 167438977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).