ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole

C23H34F4N4O2S — CID 164551028

IUPACethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole
SMILESCC.CC(C)n1nc(-c2cncc(OC(F)(F)C(F)F)c2)c2c1CCCC2.CC1(NO)CSC1
InChIInChI=1S/C17H19F4N3O.C4H9NOS.C2H6/c1-10(2)24-14-6-4-3-5-13(14)15(23-24)11-7-12(9-22-8-11)25-17(20,21)16(18)19;1-4(5-6)2-7-3-4;1-2/h7-10,16H,3-6H2,1-2H3;5-6H,2-3H2,1H3;1-2H3
InChIKeyXUSLZUYFXFUQGF-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.14
Rot. Bonds6

About ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole

ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole (PubChem CID 164551028) has the molecular formula C23H34F4N4O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Nameethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole
PubChem CID164551028
Molecular FormulaC23H34F4N4O2S
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Nameethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole
SMILESCC.CC(C)n1nc(-c2cncc(OC(F)(F)C(F)F)c2)c2c1CCCC2.CC1(NO)CSC1
InChIInChI=1S/C17H19F4N3O.C4H9NOS.C2H6/c1-10(2)24-14-6-4-3-5-13(14)15(23-24)11-7-12(9-22-8-11)25-17(20,21)16(18)19;1-4(5-6)2-7-3-4;1-2/h7-10,16H,3-6H2,1-2H3;5-6H,2-3H2,1H3;1-2H3
InChIKeyXUSLZUYFXFUQGF-UHFFFAOYSA-N
XLogP6.14
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole (CID 164551028) is ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole is CC.CC(C)n1nc(-c2cncc(OC(F)(F)C(F)F)c2)c2c1CCCC2.CC1(NO)CSC1.
What is the InChIKey of ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is XUSLZUYFXFUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O.C4H9NOS.C2H6/c1-10(2)24-14-6-4-3-5-13(14)15(23-24)11-7-12(9-22-8-11)25-17(20,21)16(18)19;1-4(5-6)2-7-3-4;1-2/h7-10,16H,3-6H2,1-2H3;5-6H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole?
ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 506.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 164551028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).