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

C19H23F3N6O4 — CID 118744409

IUPAC5-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
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14;3-2(4,5)1(6)7/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;(H,6,7)
InChIKeyFHEQVBAJKVJNOB-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.63
Rot. Bonds2

About 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

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 (PubChem CID 118744409) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118744409
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name5-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
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14;3-2(4,5)1(6)7/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;(H,6,7)
InChIKeyFHEQVBAJKVJNOB-UHFFFAOYSA-N
XLogP1.63
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FHEQVBAJKVJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-13-17(4-8-22(9-5-17)16-18-6-3-7-19-16)25-12-15(24)23(13)14-10-20-21(2)11-14;3-2(4,5)1(6)7/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 456.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).