2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen

C37H48F3N9O7S — CID 157048571

IUPAC2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen
SMILESCC.CC1(F)CC(NC(=O)Cn2nc(-c3ccc(OC(F)F)nc3)ccc2=O)C1.CCNC(=O)Cn1nc(-c2ccc(N3CC4(C3)CS(=O)(=O)C4)nc2)ccc1=O.[H][H].[H][H]
InChIInChI=1S/C18H21N5O4S.C17H17F3N4O3.C2H6.2H2/c1-2-19-16(24)8-23-17(25)6-4-14(21-23)13-3-5-15(20-7-13)22-9-18(10-22)11-28(26,27)12-18;1-17(20)6-11(7-17)22-13(25)9-24-15(26)5-3-12(23-24)10-2-4-14(21-8-10)27-16(18)19;1-2;;/h3-7H,2,8-12H2,1H3,(H,19,24);2-5,8,11,16H,6-7,9H2,1H3,(H,22,25);1-2H3;2*1H
InChIKeyLXUULSQRECTQAW-UHFFFAOYSA-N
MW819.91 g/mol
LogP3.11
Rot. Bonds11

About 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen

2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen (PubChem CID 157048571) has the molecular formula C37H48F3N9O7S and a molecular weight of 819.91 g/mol. Its IUPAC name is 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen
PubChem CID157048571
Molecular FormulaC37H48F3N9O7S
Molecular Weight819.91 g/mol
Exact Mass819.33
IUPAC Name2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen
SMILESCC.CC1(F)CC(NC(=O)Cn2nc(-c3ccc(OC(F)F)nc3)ccc2=O)C1.CCNC(=O)Cn1nc(-c2ccc(N3CC4(C3)CS(=O)(=O)C4)nc2)ccc1=O.[H][H].[H][H]
InChIInChI=1S/C18H21N5O4S.C17H17F3N4O3.C2H6.2H2/c1-2-19-16(24)8-23-17(25)6-4-14(21-23)13-3-5-15(20-7-13)22-9-18(10-22)11-28(26,27)12-18;1-17(20)6-11(7-17)22-13(25)9-24-15(26)5-3-12(23-24)10-2-4-14(21-8-10)27-16(18)19;1-2;;/h3-7H,2,8-12H2,1H3,(H,19,24);2-5,8,11,16H,6-7,9H2,1H3,(H,22,25);1-2H3;2*1H
InChIKeyLXUULSQRECTQAW-UHFFFAOYSA-N
XLogP3.11
TPSA200.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?
The IUPAC name of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen (CID 157048571) is 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?
The canonical SMILES for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen is CC.CC1(F)CC(NC(=O)Cn2nc(-c3ccc(OC(F)F)nc3)ccc2=O)C1.CCNC(=O)Cn1nc(-c2ccc(N3CC4(C3)CS(=O)(=O)C4)nc2)ccc1=O.[H][H].[H][H].
What is the InChIKey of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?
The InChIKey is LXUULSQRECTQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S.C17H17F3N4O3.C2H6.2H2/c1-2-19-16(24)8-23-17(25)6-4-14(21-23)13-3-5-15(20-7-13)22-9-18(10-22)11-28(26,27)12-18;1-17(20)6-11(7-17)22-13(25)9-24-15(26)5-3-12(23-24)10-2-4-14(21-8-10)27-16(18)19;1-2;;/h3-7H,2,8-12H2,1H3,(H,19,24);2-5,8,11,16H,6-7,9H2,1H3,(H,22,25);1-2H3;2*1H.
What are the key properties of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?
2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen has a molecular weight of 819.91 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(3-fluoro-3-methylcyclobutyl)acetamide;2-[3-[6-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen is sourced from PubChem (CID 157048571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).