6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C20H27F2N5O4S — CID 169009361

About 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169009361) has the molecular formula C20H27F2N5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169009361
• Molecular Formula: C20H27F2N5O4S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.23
• IUPAC Name: 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: [2H]C(F)(F)c1cc2cnc(NC3C([2H])([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC3([2H])[2H])nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
• InChI: InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1/i2D3,5D2,6D2,16D
• InChIKey: QIEKHLDZKRQLLN-GFJQTSBKSA-N
• XLogP: 2.04
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 169009361) is 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is [2H]C(F)(F)c1cc2cnc(NC3C([2H])([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC3([2H])[2H])nc2n([C@@H]2CCC[C@@]2(C)O)c1=O.

What is the InChIKey of 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QIEKHLDZKRQLLN-GFJQTSBKSA-N. The full InChI is InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1/i2D3,5D2,6D2,16D.

What are the key properties of 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 479.58 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169009361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).