methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride

C45H41ClF6N16O7S2 — CID 158046400

IUPACmethane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride
SMILESC.C1O[C@@H]2CN[C@H]1C2.Cl.O=C(O)c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1.O=C(c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C22H17F3N8O3S.C17H10F3N7O3S.C5H9NO.CH4.ClH/c23-22(24,25)21-28-19(31-36-21)16-3-1-14(37-16)10-33(18-8-26-5-6-27-18)17-4-2-15(29-30-17)20(34)32-9-13-7-12(32)11-35-13;18-17(19,20)16-23-14(26-30-16)11-3-1-9(31-11)8-27(13-7-21-5-6-22-13)12-4-2-10(15(28)29)24-25-12;1-4-3-7-5(1)2-6-4;;/h1-6,8,12-13H,7,9-11H2;1-7H,8H2,(H,28,29);4-6H,1-3H2;1H4;1H/t12-,13-;;4-,5-;;/m0.0../s1
InChIKeyJFANNWGLJYAYKR-FORBYTIYSA-N
MW1131.50 g/mol
LogP7.59
Rot. Bonds12

About methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride

methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride (PubChem CID 158046400) has the molecular formula C45H41ClF6N16O7S2 and a molecular weight of 1131.50 g/mol. Its IUPAC name is methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namemethane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride
PubChem CID158046400
Molecular FormulaC45H41ClF6N16O7S2
Molecular Weight1131.50 g/mol
Exact Mass1130.24
IUPAC Namemethane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride
SMILESC.C1O[C@@H]2CN[C@H]1C2.Cl.O=C(O)c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1.O=C(c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C22H17F3N8O3S.C17H10F3N7O3S.C5H9NO.CH4.ClH/c23-22(24,25)21-28-19(31-36-21)16-3-1-14(37-16)10-33(18-8-26-5-6-27-18)17-4-2-15(29-30-17)20(34)32-9-13-7-12(32)11-35-13;18-17(19,20)16-23-14(26-30-16)11-3-1-9(31-11)8-27(13-7-21-5-6-22-13)12-4-2-10(15(28)29)24-25-12;1-4-3-7-5(1)2-6-4;;/h1-6,8,12-13H,7,9-11H2;1-7H,8H2,(H,28,29);4-6H,1-3H2;1H4;1H/t12-,13-;;4-,5-;;/m0.0../s1
InChIKeyJFANNWGLJYAYKR-FORBYTIYSA-N
XLogP7.59
TPSA275.54 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.50
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride?
The IUPAC name of methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride (CID 158046400) is methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride?
The canonical SMILES for methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride is C.C1O[C@@H]2CN[C@H]1C2.Cl.O=C(O)c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1.O=C(c1ccc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)nn1)N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride?
The InChIKey is JFANNWGLJYAYKR-FORBYTIYSA-N. The full InChI is InChI=1S/C22H17F3N8O3S.C17H10F3N7O3S.C5H9NO.CH4.ClH/c23-22(24,25)21-28-19(31-36-21)16-3-1-14(37-16)10-33(18-8-26-5-6-27-18)17-4-2-15(29-30-17)20(34)32-9-13-7-12(32)11-35-13;18-17(19,20)16-23-14(26-30-16)11-3-1-9(31-11)8-27(13-7-21-5-6-22-13)12-4-2-10(15(28)29)24-25-12;1-4-3-7-5(1)2-6-4;;/h1-6,8,12-13H,7,9-11H2;1-7H,8H2,(H,28,29);4-6H,1-3H2;1H4;1H/t12-,13-;;4-,5-;;/m0.0../s1.
What are the key properties of methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride?
methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride has a molecular weight of 1131.50 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-3-yl]methanone;6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158046400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).