6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H12F7N5O — CID 142362463

IUPAC6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC#CC(CCCOc1ncc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1F)C(F)(F)F
InChIInChI=1S/C18H12F7N5O/c1-2-11(17(20,21)22)4-3-7-31-15-12(19)8-10(9-26-15)13-5-6-14-27-28-16(18(23,24)25)30(14)29-13/h1,5-6,8-9,11H,3-4,7H2
InChIKeyKDUOUMIDSADWGW-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.31
Rot. Bonds6

About 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362463) has the molecular formula C18H12F7N5O and a molecular weight of 447.31 g/mol. Its IUPAC name is 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362463
Molecular FormulaC18H12F7N5O
Molecular Weight447.31 g/mol
Exact Mass447.09
IUPAC Name6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC#CC(CCCOc1ncc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1F)C(F)(F)F
InChIInChI=1S/C18H12F7N5O/c1-2-11(17(20,21)22)4-3-7-31-15-12(19)8-10(9-26-15)13-5-6-14-27-28-16(18(23,24)25)30(14)29-13/h1,5-6,8-9,11H,3-4,7H2
InChIKeyKDUOUMIDSADWGW-UHFFFAOYSA-N
XLogP4.31
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155338016
3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(fluoromethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 156754737
3-(difluoromethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155364632
[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543887
[2-(trifluoromethoxy)-5-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543622
6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155338056
6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157123963
6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555502
7-[ethoxy(difluoro)methyl]-2-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imidazo[1,5-b]pyridazine
CID 164820112
3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370768
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 134555520

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362463) is 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is C#CC(CCCOc1ncc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1F)C(F)(F)F.
What is the InChIKey of 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KDUOUMIDSADWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7N5O/c1-2-11(17(20,21)22)4-3-7-31-15-12(19)8-10(9-26-15)13-5-6-14-27-28-16(18(23,24)25)30(14)29-13/h1,5-6,8-9,11H,3-4,7H2.
What are the key properties of 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 447.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).