8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H26F3N3O4 — CID 155852002

IUPAC8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-9-13(7-16-18)8-17-10-15(11-17)6-14(19-3)4-5-20-15;3-2(4,5)1(6)7/h7,9,12,14H,4-6,8,10-11H2,1-3H3;(H,6,7)
InChIKeyIYTYRXJLZVGPKD-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.48
Rot. Bonds4

About 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155852002) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155852002
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Name8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-9-13(7-16-18)8-17-10-15(11-17)6-14(19-3)4-5-20-15;3-2(4,5)1(6)7/h7,9,12,14H,4-6,8,10-11H2,1-3H3;(H,6,7)
InChIKeyIYTYRXJLZVGPKD-UHFFFAOYSA-N
XLogP2.48
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155852002) is 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COC1CCOC2(C1)CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IYTYRXJLZVGPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-9-13(7-16-18)8-17-10-15(11-17)6-14(19-3)4-5-20-15;3-2(4,5)1(6)7/h7,9,12,14H,4-6,8,10-11H2,1-3H3;(H,6,7).
What are the key properties of 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 393.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).