9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O5S — CID 118746353

About 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746353) has the molecular formula C22H25F6N5O5S and a molecular weight of 585.53 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746353
• Molecular Formula: C22H25F6N5O5S
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.15
• IUPAC Name: 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(N2CCCC3(CCN(Cc4csc(C)n4)C3=O)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5OS.2C2HF3O2/c1-13-8-19-17(20-9-13)23-6-3-4-18(12-23)5-7-22(16(18)24)10-15-11-25-14(2)21-15;2*3-2(4,5)1(6)7/h8-9,11H,3-7,10,12H2,1-2H3;2*(H,6,7)
• InChIKey: YMCVOSMVDHNZBE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746353) is 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCCC3(CCN(Cc4csc(C)n4)C3=O)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YMCVOSMVDHNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.2C2HF3O2/c1-13-8-19-17(20-9-13)23-6-3-4-18(12-23)5-7-22(16(18)24)10-15-11-25-14(2)21-15;2*3-2(4,5)1(6)7/h8-9,11H,3-7,10,12H2,1-2H3;2*(H,6,7).

What are the key properties of 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-methylpyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).