[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

C22H28F3N5O5 — CID 155851758

IUPAC[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCCC2(CC(CN3CCOCC3)CO2)C1
InChIInChI=1S/C20H27N5O3.C2HF3O2/c26-19(17-12-22-25-6-2-4-21-18(17)25)24-5-1-3-20(15-24)11-16(14-28-20)13-23-7-9-27-10-8-23;3-2(4,5)1(6)7/h2,4,6,12,16H,1,3,5,7-11,13-15H2;(H,6,7)
InChIKeyBUPCVJFQGFLJRH-UHFFFAOYSA-N
MW499.49 g/mol
LogP1.71
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851758) has the molecular formula C22H28F3N5O5 and a molecular weight of 499.49 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155851758
Molecular FormulaC22H28F3N5O5
Molecular Weight499.49 g/mol
Exact Mass499.20
IUPAC Name[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCCC2(CC(CN3CCOCC3)CO2)C1
InChIInChI=1S/C20H27N5O3.C2HF3O2/c26-19(17-12-22-25-6-2-4-21-18(17)25)24-5-1-3-20(15-24)11-16(14-28-20)13-23-7-9-27-10-8-23;3-2(4,5)1(6)7/h2,4,6,12,16H,1,3,5,7-11,13-15H2;(H,6,7)
InChIKeyBUPCVJFQGFLJRH-UHFFFAOYSA-N
XLogP1.71
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843695
[8-(Cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847805
[3-[[2-Methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857254
N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126467122
[3-[[2-Methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 131654289
(3-Propan-2-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 134071255
(3-Methyl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 134073958
(3-Ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 134073960
[4-(2-Morpholin-4-ylethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 46981579
[(3R,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97394033
[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97394034
[(3R,5R)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97394035

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155851758) is [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCCC2(CC(CN3CCOCC3)CO2)C1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BUPCVJFQGFLJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.C2HF3O2/c26-19(17-12-22-25-6-2-4-21-18(17)25)24-5-1-3-20(15-24)11-16(14-28-20)13-23-7-9-27-10-8-23;3-2(4,5)1(6)7/h2,4,6,12,16H,1,3,5,7-11,13-15H2;(H,6,7).
What are the key properties of [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 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 [3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).