1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide

C22H25F2N7O3 — CID 167438739

IUPAC1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)C1
InChIInChI=1S/C22H25F2N7O3/c1-14-18(31(29-26-14)17-5-3-15(4-6-17)21(23)24)13-34-20-8-7-19(27-28-20)30-11-16(12-30)22(32)25-9-10-33-2/h3-8,16,21H,9-13H2,1-2H3,(H,25,32)
InChIKeyISUKZCVPYALIBT-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.08
Rot. Bonds10

About 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide

1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide (PubChem CID 167438739) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide
PubChem CID167438739
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Name1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)C1
InChIInChI=1S/C22H25F2N7O3/c1-14-18(31(29-26-14)17-5-3-15(4-6-17)21(23)24)13-34-20-8-7-19(27-28-20)30-11-16(12-30)22(32)25-9-10-33-2/h3-8,16,21H,9-13H2,1-2H3,(H,25,32)
InChIKeyISUKZCVPYALIBT-UHFFFAOYSA-N
XLogP2.08
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide?
The IUPAC name of 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide (CID 167438739) is 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide is COCCNC(=O)C1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)C1.
What is the InChIKey of 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide?
The InChIKey is ISUKZCVPYALIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c1-14-18(31(29-26-14)17-5-3-15(4-6-17)21(23)24)13-34-20-8-7-19(27-28-20)30-11-16(12-30)22(32)25-9-10-33-2/h3-8,16,21H,9-13H2,1-2H3,(H,25,32).
What are the key properties of 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide?
1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-(2-methoxyethyl)azetidine-3-carboxamide is sourced from PubChem (CID 167438739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).