7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C17H26F3N3O3 — CID 155856444

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)C1COC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-12(2)14-6-15(19-10-14)4-5-18(11-15)9-13-7-16-17(3)8-13;3-2(4,5)1(6)7/h7-8,12,14H,4-6,9-11H2,1-3H3;(H,6,7)
InChIKeyLSVMOXYVBZHILZ-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.69
Rot. Bonds3

About 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155856444) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155856444
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)C1COC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-12(2)14-6-15(19-10-14)4-5-18(11-15)9-13-7-16-17(3)8-13;3-2(4,5)1(6)7/h7-8,12,14H,4-6,9-11H2,1-3H3;(H,6,7)
InChIKeyLSVMOXYVBZHILZ-UHFFFAOYSA-N
XLogP2.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155856444) is 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CC(C)C1COC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is LSVMOXYVBZHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.C2HF3O2/c1-12(2)14-6-15(19-10-14)4-5-18(11-15)9-13-7-16-17(3)8-13;3-2(4,5)1(6)7/h7-8,12,14H,4-6,9-11H2,1-3H3;(H,6,7).
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 377.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).