9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 155827926

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CN(c2ncccn2)CCO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-12-15(11-20-21)13-22-7-3-17(4-8-22)14-23(9-10-24-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10,13-14H2,1H3;(H,6,7)
InChIKeyFBQLILBHUVGSPB-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.71
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155827926) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155827926
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CN(c2ncccn2)CCO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-12-15(11-20-21)13-22-7-3-17(4-8-22)14-23(9-10-24-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10,13-14H2,1H3;(H,6,7)
InChIKeyFBQLILBHUVGSPB-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 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744409
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022871
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451011
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829815
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
2-[(1-Methylpyrazol-4-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832917
1-[(1-Methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835658

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CN(c2ncccn2)CCO3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is FBQLILBHUVGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-12-15(11-20-21)13-22-7-3-17(4-8-22)14-23(9-10-24-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10,13-14H2,1H3;(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-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 9-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).