2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

C19H25F4N5O3 — CID 155857560

IUPAC2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCN(C(C)C)C(=O)C12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O.C2HF3O2/c1-4-6-22-8-9-23(13(2)3)15(24)17(22)5-7-21(12-17)16-19-10-14(18)11-20-16;3-2(4,5)1(6)7/h4,10-11,13H,1,5-9,12H2,2-3H3;(H,6,7)
InChIKeyFEGDULANAAOCHV-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.94
Rot. Bonds4

About 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (PubChem CID 155857560) has the molecular formula C19H25F4N5O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
PubChem CID155857560
Molecular FormulaC19H25F4N5O3
Molecular Weight447.43 g/mol
Exact Mass447.19
IUPAC Name2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCN(C(C)C)C(=O)C12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O.C2HF3O2/c1-4-6-22-8-9-23(13(2)3)15(24)17(22)5-7-21(12-17)16-19-10-14(18)11-20-16;3-2(4,5)1(6)7/h4,10-11,13H,1,5-9,12H2,2-3H3;(H,6,7)
InChIKeyFEGDULANAAOCHV-UHFFFAOYSA-N
XLogP1.94
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (CID 155857560) is 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is C=CCN1CCN(C(C)C)C(=O)C12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The InChIKey is FEGDULANAAOCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.C2HF3O2/c1-4-6-22-8-9-23(13(2)3)15(24)17(22)5-7-21(12-17)16-19-10-14(18)11-20-16;3-2(4,5)1(6)7/h4,10-11,13H,1,5-9,12H2,2-3H3;(H,6,7).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).