6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H7F8N5O — CID 155338016

IUPAC6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1O[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C15H7F8N5O/c16-7-3-6(5-24-11(7)29-9-4-13(17,18)14(9,19)20)8-1-2-10-25-26-12(15(21,22)23)28(10)27-8/h1-3,5,9H,4H2/t9-/m1/s1
InChIKeyOTHHAJDGBVTDCF-SECBINFHSA-N
MW425.24 g/mol
LogP3.77
Rot. Bonds3

About 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 155338016) has the molecular formula C15H7F8N5O and a molecular weight of 425.24 g/mol. Its IUPAC name is 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID155338016
Molecular FormulaC15H7F8N5O
Molecular Weight425.24 g/mol
Exact Mass425.05
IUPAC Name6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1O[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C15H7F8N5O/c16-7-3-6(5-24-11(7)29-9-4-13(17,18)14(9,19)20)8-1-2-10-25-26-12(15(21,22)23)28(10)27-8/h1-3,5,9H,4H2/t9-/m1/s1
InChIKeyOTHHAJDGBVTDCF-SECBINFHSA-N
XLogP3.77
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-fluoro-6-[4-(trifluoromethyl)hex-5-ynoxy]-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362463
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
6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 153370824
[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543887
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
[2-(trifluoromethoxy)-5-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543622
6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[ethoxy(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370773
1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile
CID 134555680
3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane
CID 158799118
3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclopropyl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 162614041

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 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) is 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1O[C@@H]1CC(F)(F)C1(F)F.
What is the InChIKey of 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OTHHAJDGBVTDCF-SECBINFHSA-N. The full InChI is InChI=1S/C15H7F8N5O/c16-7-3-6(5-24-11(7)29-9-4-13(17,18)14(9,19)20)8-1-2-10-25-26-12(15(21,22)23)28(10)27-8/h1-3,5,9H,4H2/t9-/m1/s1.
What are the key properties of 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 425.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-6-[(1R)-2,2,3,3-tetrafluorocyclobutyl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 155338016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).