2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 118742928

IUPAC2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4ccn[nH]4)C3)C2)nc1
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-4-17(12-22(8-1)11-15-3-7-20-21-15)13-23(9-10-24-14-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2-3,5-7H,1,4,8-14H2,(H,20,21);(H,6,7)
InChIKeyFUEZHRJJGQFONA-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.95
Rot. Bonds3

About 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118742928) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118742928
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4ccn[nH]4)C3)C2)nc1
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-4-17(12-22(8-1)11-15-3-7-20-21-15)13-23(9-10-24-14-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2-3,5-7H,1,4,8-14H2,(H,20,21);(H,6,7)
InChIKeyFUEZHRJJGQFONA-UHFFFAOYSA-N
XLogP1.95
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118742928) is 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4ccn[nH]4)C3)C2)nc1.
What is the InChIKey of 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is FUEZHRJJGQFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-4-17(12-22(8-1)11-15-3-7-20-21-15)13-23(9-10-24-14-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2-3,5-7H,1,4,8-14H2,(H,20,21);(H,6,7).
What are the key properties of 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).