pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O3 — CID 155830250

IUPACpyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C18H22N6O.C2HF3O2/c25-16(15-2-9-21-22-14-15)23-10-3-18(4-11-23)5-12-24(13-6-18)17-19-7-1-8-20-17;3-2(4,5)1(6)7/h1-2,7-9,14H,3-6,10-13H2;(H,6,7)
InChIKeyLJEYDEBXQHCBPG-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.42
Rot. Bonds2

About pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid

pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830250) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830250
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Namepyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C18H22N6O.C2HF3O2/c25-16(15-2-9-21-22-14-15)23-10-3-18(4-11-23)5-12-24(13-6-18)17-19-7-1-8-20-17;3-2(4,5)1(6)7/h1-2,7-9,14H,3-6,10-13H2;(H,6,7)
InChIKeyLJEYDEBXQHCBPG-UHFFFAOYSA-N
XLogP2.42
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155830250) is pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CCN(c1ncccn1)CC2.
What is the InChIKey of pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LJEYDEBXQHCBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.C2HF3O2/c25-16(15-2-9-21-22-14-15)23-10-3-18(4-11-23)5-12-24(13-6-18)17-19-7-1-8-20-17;3-2(4,5)1(6)7/h1-2,7-9,14H,3-6,10-13H2;(H,6,7).
What are the key properties of pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).