8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H26F3N5O2 — CID 166264524

IUPAC8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cc(N2CCC3(CCCN3)CC2)nc(-c2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5.C2HF3O2/c1-2-16-14-17(23-18(22-16)15-4-10-20-11-5-15)24-12-7-19(8-13-24)6-3-9-21-19;3-2(4,5)1(6)7/h4-5,10-11,14,21H,2-3,6-9,12-13H2,1H3;(H,6,7)
InChIKeyVCNFMPDUNBQYMV-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.46
Rot. Bonds3

About 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 166264524) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID166264524
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cc(N2CCC3(CCCN3)CC2)nc(-c2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5.C2HF3O2/c1-2-16-14-17(23-18(22-16)15-4-10-20-11-5-15)24-12-7-19(8-13-24)6-3-9-21-19;3-2(4,5)1(6)7/h4-5,10-11,14,21H,2-3,6-9,12-13H2,1H3;(H,6,7)
InChIKeyVCNFMPDUNBQYMV-UHFFFAOYSA-N
XLogP3.46
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 166264524) is 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCc1cc(N2CCC3(CCCN3)CC2)nc(-c2ccncc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VCNFMPDUNBQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.C2HF3O2/c1-2-16-14-17(23-18(22-16)15-4-10-20-11-5-15)24-12-7-19(8-13-24)6-3-9-21-19;3-2(4,5)1(6)7/h4-5,10-11,14,21H,2-3,6-9,12-13H2,1H3;(H,6,7).
What are the key properties of 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 437.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166264524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).