7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H24F3N5O3S — CID 118743897

IUPAC7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5OS.C2HF3O2/c1-3-14-7-19-17(20-8-14)22-5-4-18(11-22)6-16(24)23(12-18)9-15-10-25-13(2)21-15;3-2(4,5)1(6)7/h7-8,10H,3-6,9,11-12H2,1-2H3;(H,6,7)
InChIKeyAZYJVPYQJHHASA-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.07
Rot. Bonds4

About 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743897) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743897
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Name7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5OS.C2HF3O2/c1-3-14-7-19-17(20-8-14)22-5-4-18(11-22)6-16(24)23(12-18)9-15-10-25-13(2)21-15;3-2(4,5)1(6)7/h7-8,10H,3-6,9,11-12H2,1-2H3;(H,6,7)
InChIKeyAZYJVPYQJHHASA-UHFFFAOYSA-N
XLogP3.07
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118743897) is 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is AZYJVPYQJHHASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.C2HF3O2/c1-3-14-7-19-17(20-8-14)22-5-4-18(11-22)6-16(24)23(12-18)9-15-10-25-13(2)21-15;3-2(4,5)1(6)7/h7-8,10H,3-6,9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).