4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one

C21H23F2N7O3 — CID 167438746

IUPAC4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(CCO)C(=O)C2)nn1
InChIInChI=1S/C21H23F2N7O3/c1-14-17(30(27-24-14)16-4-2-15(3-5-16)21(22)23)13-33-19-7-6-18(25-26-19)29-9-8-28(10-11-31)20(32)12-29/h2-7,21,31H,8-13H2,1H3
InChIKeyXKIXRRKXFGYNTR-UHFFFAOYSA-N
MW459.46 g/mol
LogP1.52
Rot. Bonds8

About 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one

4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one (PubChem CID 167438746) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one
PubChem CID167438746
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(CCO)C(=O)C2)nn1
InChIInChI=1S/C21H23F2N7O3/c1-14-17(30(27-24-14)16-4-2-15(3-5-16)21(22)23)13-33-19-7-6-18(25-26-19)29-9-8-28(10-11-31)20(32)12-29/h2-7,21,31H,8-13H2,1H3
InChIKeyXKIXRRKXFGYNTR-UHFFFAOYSA-N
XLogP1.52
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US20250136581, Example 174
CID 167438730
US20250136581, Example 46
CID 167438731
US20250136581, Example 201
CID 167438735
US20250136581, Example 141
CID 167438736
US20250136581, Example 39
CID 167438737
US20250136581, Example 38
CID 167438738
US20250136581, Example 49
CID 167438739
US20250136581, Example 132
CID 167438740
US20250136581, Example 139
CID 167438745
US20250136581, Example 138
CID 167438748
US20250136581, Example 203
CID 167438750
US20250136581, Example 107
CID 167438754

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one?
The IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one (CID 167438746) is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one.
What is the SMILES notation for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one?
The canonical SMILES for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(CCO)C(=O)C2)nn1.
What is the InChIKey of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one?
The InChIKey is XKIXRRKXFGYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-14-17(30(27-24-14)16-4-2-15(3-5-16)21(22)23)13-33-19-7-6-18(25-26-19)29-9-8-28(10-11-31)20(32)12-29/h2-7,21,31H,8-13H2,1H3.
What are the key properties of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one?
4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(2-hydroxyethyl)piperazin-2-one has a molecular weight of 459.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(2-hydroxyethyl)piperazin-2-one is sourced from PubChem (CID 167438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).