2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one

C21H21F2N7O2 — CID 167438755

IUPAC2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC3(CCNC3=O)C2)nn1
InChIInChI=1S/C21H21F2N7O2/c1-13-16(30(28-25-13)15-4-2-14(3-5-15)19(22)23)10-32-18-7-6-17(26-27-18)29-11-21(12-29)8-9-24-20(21)31/h2-7,19H,8-12H2,1H3,(H,24,31)
InChIKeyQCYCHSLWPSJQOV-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.21
Rot. Bonds6

About 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one

2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one (PubChem CID 167438755) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one
PubChem CID167438755
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC3(CCNC3=O)C2)nn1
InChIInChI=1S/C21H21F2N7O2/c1-13-16(30(28-25-13)15-4-2-14(3-5-15)19(22)23)10-32-18-7-6-17(26-27-18)29-11-21(12-29)8-9-24-20(21)31/h2-7,19H,8-12H2,1H3,(H,24,31)
InChIKeyQCYCHSLWPSJQOV-UHFFFAOYSA-N
XLogP2.21
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one?
The IUPAC name of 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one (CID 167438755) is 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one.
What is the SMILES notation for 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one?
The canonical SMILES for 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CC3(CCNC3=O)C2)nn1.
What is the InChIKey of 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one?
The InChIKey is QCYCHSLWPSJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c1-13-16(30(28-25-13)15-4-2-14(3-5-15)19(22)23)10-32-18-7-6-17(26-27-18)29-11-21(12-29)8-9-24-20(21)31/h2-7,19H,8-12H2,1H3,(H,24,31).
What are the key properties of 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one?
2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one has a molecular weight of 441.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2,6-diazaspiro[3.4]octan-5-one is sourced from PubChem (CID 167438755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).