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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Related Compounds

CID 167438730
CID 167438730
CID 167438731
CID 167438731
CID 167438735
CID 167438735
CID 167438736
CID 167438736
CID 167438737
CID 167438737
CID 167438738
CID 167438738
CID 167438739
CID 167438739
CID 167438740
CID 167438740
CID 167438745
CID 167438745
CID 167438746
CID 167438746
CID 167438748
CID 167438748
CID 167438749
CID 167438749

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).