6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C23H29F3N4O3S — CID 139375558

About 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375558) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 139375558
• Molecular Formula: C23H29F3N4O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.19
• IUPAC Name: 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
• SMILES: CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)ccc2n1
• InChI: InChI=1S/C23H29F3N4O3S/c1-15(11-23(24,25)26)18(31)30-10-8-22(33,21(13-30)6-3-4-7-21)14-29-9-5-17-16(19(29)32)12-27-20(28-17)34-2/h5,9,12,15,33H,3-4,6-8,10-11,13-14H2,1-2H3/t15-,22?/m1/s1
• InChIKey: BFLBFJJZYLKYKJ-JGHKVMFLSA-N
• XLogP: 3.63
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 139375558) is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)ccc2n1.

What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The InChIKey is BFLBFJJZYLKYKJ-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-15(11-23(24,25)26)18(31)30-10-8-22(33,21(13-30)6-3-4-7-21)14-29-9-5-17-16(19(29)32)12-27-20(28-17)34-2/h5,9,12,15,33H,3-4,6-8,10-11,13-14H2,1-2H3/t15-,22?/m1/s1.

What are the key properties of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 498.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).