8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane

C22H24F2N6O2 — CID 167438970

IUPAC8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCCC3(COC3)C2)nn1
InChIInChI=1S/C22H24F2N6O2/c1-15-18(30(28-25-15)17-5-3-16(4-6-17)21(23)24)11-32-20-8-7-19(26-27-20)29-10-2-9-22(12-29)13-31-14-22/h3-8,21H,2,9-14H2,1H3
InChIKeyRCERWQYBNKVVRB-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.50
Rot. Bonds6

About 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane

8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane (PubChem CID 167438970) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane
PubChem CID167438970
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCCC3(COC3)C2)nn1
InChIInChI=1S/C22H24F2N6O2/c1-15-18(30(28-25-15)17-5-3-16(4-6-17)21(23)24)11-32-20-8-7-19(26-27-20)29-10-2-9-22(12-29)13-31-14-22/h3-8,21H,2,9-14H2,1H3
InChIKeyRCERWQYBNKVVRB-UHFFFAOYSA-N
XLogP3.50
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane (CID 167438970) is 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCCC3(COC3)C2)nn1.
What is the InChIKey of 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane?
The InChIKey is RCERWQYBNKVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-15-18(30(28-25-15)17-5-3-16(4-6-17)21(23)24)11-32-20-8-7-19(26-27-20)29-10-2-9-22(12-29)13-31-14-22/h3-8,21H,2,9-14H2,1H3.
What are the key properties of 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane?
8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane has a molecular weight of 442.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 167438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).