6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C20H19F3N6O3 — CID 118744632

IUPAC6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCCC3(CCN(c4cncnc4)C3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6O.C2HF3O2/c19-8-14-2-3-16(22-9-14)23-6-1-4-18(12-23)5-7-24(17(18)25)15-10-20-13-21-11-15;3-2(4,5)1(6)7/h2-3,9-11,13H,1,4-7,12H2;(H,6,7)
InChIKeyRVMQLSVQGZTGML-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.40
Rot. Bonds2

About 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744632) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744632
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCCC3(CCN(c4cncnc4)C3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6O.C2HF3O2/c19-8-14-2-3-16(22-9-14)23-6-1-4-18(12-23)5-7-24(17(18)25)15-10-20-13-21-11-15;3-2(4,5)1(6)7/h2-3,9-11,13H,1,4-7,12H2;(H,6,7)
InChIKeyRVMQLSVQGZTGML-UHFFFAOYSA-N
XLogP2.40
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 118744632) is 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCCC3(CCN(c4cncnc4)C3=O)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RVMQLSVQGZTGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O.C2HF3O2/c19-8-14-2-3-16(22-9-14)23-6-1-4-18(12-23)5-7-24(17(18)25)15-10-20-13-21-11-15;3-2(4,5)1(6)7/h2-3,9-11,13H,1,4-7,12H2;(H,6,7).
What are the key properties of 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 448.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).