4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 171672984

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-11-15(9-20-21)12-22-7-8-24-17(13-22)3-2-6-23(14-17)16-10-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,12-14H2,1H3;(H,6,7)
InChIKeyBBZWSCDYKILPEK-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.71
Rot. Bonds3

About 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 171672984) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID171672984
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-11-15(9-20-21)12-22-7-8-24-17(13-22)3-2-6-23(14-17)16-10-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,12-14H2,1H3;(H,6,7)
InChIKeyBBZWSCDYKILPEK-UHFFFAOYSA-N
XLogP1.71
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746337
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827926
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829022
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829896
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155836032
8-(5-Fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855439
8-(5-Fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855454
4-[(1-Methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155863300
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171672899
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171673043
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697126
8-Pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697234

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 171672984) is 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BBZWSCDYKILPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-11-15(9-20-21)12-22-7-8-24-17(13-22)3-2-6-23(14-17)16-10-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,12-14H2,1H3;(H,6,7).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).