2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile

C33H23F6N9O2 — CID 134555457

IUPAC2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CC1C1CCC(Cc2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)O1
InChIInChI=1S/C33H23F6N9O2/c34-32(35,36)30-44-42-28-14-11-25(46-48(28)30)18-1-5-20(6-2-18)31(17-40)16-23(31)26-12-9-22(49-26)15-29-43-41-27-13-10-24(45-47(27)29)19-3-7-21(8-4-19)50-33(37,38)39/h1-8,10-11,13-14,22-23,26H,9,12,15-16H2
InChIKeyXJWWPOASMSKACO-UHFFFAOYSA-N
MW691.60 g/mol
LogP6.38
Rot. Bonds7

About 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile

2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 134555457) has the molecular formula C33H23F6N9O2 and a molecular weight of 691.60 g/mol. Its IUPAC name is 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID134555457
Molecular FormulaC33H23F6N9O2
Molecular Weight691.60 g/mol
Exact Mass691.19
IUPAC Name2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CC1C1CCC(Cc2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)O1
InChIInChI=1S/C33H23F6N9O2/c34-32(35,36)30-44-42-28-14-11-25(46-48(28)30)18-1-5-20(6-2-18)31(17-40)16-23(31)26-12-9-22(49-26)15-29-43-41-27-13-10-24(45-47(27)29)19-3-7-21(8-4-19)50-33(37,38)39/h1-8,10-11,13-14,22-23,26H,9,12,15-16H2
InChIKeyXJWWPOASMSKACO-UHFFFAOYSA-N
XLogP6.38
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 134555457) is 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CC1C1CCC(Cc2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)O1.
What is the InChIKey of 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is XJWWPOASMSKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F6N9O2/c34-32(35,36)30-44-42-28-14-11-25(46-48(28)30)18-1-5-20(6-2-18)31(17-40)16-23(31)26-12-9-22(49-26)15-29-43-41-27-13-10-24(45-47(27)29)19-3-7-21(8-4-19)50-33(37,38)39/h1-8,10-11,13-14,22-23,26H,9,12,15-16H2.
What are the key properties of 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 691.60 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134555457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).