8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O4 — CID 155837241

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-21-12-15(11-20-21)13-22-8-3-17(4-9-22)5-10-23(14-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10,13-14H2,1H3;2*(H,6,7)
InChIKeyIDMFCGPRIDLTBC-UHFFFAOYSA-N
MW540.47 g/mol
LogP2.97
Rot. Bonds3

About 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837241) has the molecular formula C21H26F6N6O4 and a molecular weight of 540.47 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837241
Molecular FormulaC21H26F6N6O4
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-21-12-15(11-20-21)13-22-8-3-17(4-9-22)5-10-23(14-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10,13-14H2,1H3;2*(H,6,7)
InChIKeyIDMFCGPRIDLTBC-UHFFFAOYSA-N
XLogP2.97
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155837241) is 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IDMFCGPRIDLTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.2C2HF3O2/c1-21-12-15(11-20-21)13-22-8-3-17(4-9-22)5-10-23(14-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10,13-14H2,1H3;2*(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).