2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 155824750

IUPAC2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(c4ncccn4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-20-11-13(10-19-20)22-9-5-16(14(22)23)4-2-8-21(12-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3;(H,6,7)
InChIKeyQUGMUPHCSUZZOE-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.87
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824750) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155824750
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(c4ncccn4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-20-11-13(10-19-20)22-9-5-16(14(22)23)4-2-8-21(12-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3;(H,6,7)
InChIKeyQUGMUPHCSUZZOE-UHFFFAOYSA-N
XLogP1.87
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 131651201
2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155840979
2-(1-methylpyrazol-4-yl)-9-(3-methyl-2-pyridinyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131653300
(5R)-2-(1-methylpyrazol-4-yl)-9-(3-methyl-2-pyridinyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97412333
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
(5S)-9-(1-methylpyrazole-4-carbonyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490395
(5S)-2-(1-methylpyrazol-4-yl)-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97395772
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
(5S)-9-(5-methylpyrazine-2-carbonyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490391
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
(5S)-9-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372070
9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155866496

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155824750) is 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CCC3(CCCN(c4ncccn4)C3)C2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QUGMUPHCSUZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-20-11-13(10-19-20)22-9-5-16(14(22)23)4-2-8-21(12-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).