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

C19H22F3N5O3S — CID 118743895

IUPAC7-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5OS.C2HF3O2/c1-12-6-18-16(19-7-12)21-4-3-17(10-21)5-15(23)22(11-17)8-14-9-24-13(2)20-14;3-2(4,5)1(6)7/h6-7,9H,3-5,8,10-11H2,1-2H3;(H,6,7)
InChIKeyWXMGTJYKIQXGHM-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.81
Rot. Bonds3

About 7-(5-methylpyrimidin-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-methylpyrimidin-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 118743895) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is 7-(5-methylpyrimidin-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-methylpyrimidin-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 CID118743895
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name7-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5OS.C2HF3O2/c1-12-6-18-16(19-7-12)21-4-3-17(10-21)5-15(23)22(11-17)8-14-9-24-13(2)20-14;3-2(4,5)1(6)7/h6-7,9H,3-5,8,10-11H2,1-2H3;(H,6,7)
InChIKeyWXMGTJYKIQXGHM-UHFFFAOYSA-N
XLogP2.81
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 118743895) is 7-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 Cc1cnc(N2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-methylpyrimidin-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 WXMGTJYKIQXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.C2HF3O2/c1-12-6-18-16(19-7-12)21-4-3-17(10-21)5-15(23)22(11-17)8-14-9-24-13(2)20-14;3-2(4,5)1(6)7/h6-7,9H,3-5,8,10-11H2,1-2H3;(H,6,7).
What are the key properties of 7-(5-methylpyrimidin-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-methylpyrimidin-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 457.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylpyrimidin-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 118743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).