4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C20H24F3N7O4S — CID 177300379

About 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 177300379) has the molecular formula C20H24F3N7O4S and a molecular weight of 515.52 g/mol. Its IUPAC name is 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 177300379
• Molecular Formula: C20H24F3N7O4S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
• SMILES: Cn1cnc(S(=O)(=O)N2CC[C@@H](Nc3ncc(C#N)c(O[C@@H]4CC(F)(F)C[C@]4(C)O)n3)[C@H](F)C2)c1
• InChI: InChI=1S/C20H24F3N7O4S/c1-19(31)10-20(22,23)5-15(19)34-17-12(6-24)7-25-18(28-17)27-14-3-4-30(8-13(14)21)35(32,33)16-9-29(2)11-26-16/h7,9,11,13-15,31H,3-5,8,10H2,1-2H3,(H,25,27,28)/t13-,14-,15-,19+/m1/s1
• InChIKey: FMPTXCWIHGBNOC-GPINWOSQSA-N
• XLogP: 1.22
• TPSA: 146.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 177300379) is 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is Cn1cnc(S(=O)(=O)N2CC[C@@H](Nc3ncc(C#N)c(O[C@@H]4CC(F)(F)C[C@]4(C)O)n3)[C@H](F)C2)c1.

What is the InChIKey of 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is FMPTXCWIHGBNOC-GPINWOSQSA-N. The full InChI is InChI=1S/C20H24F3N7O4S/c1-19(31)10-20(22,23)5-15(19)34-17-12(6-24)7-25-18(28-17)27-14-3-4-30(8-13(14)21)35(32,33)16-9-29(2)11-26-16/h7,9,11,13-15,31H,3-5,8,10H2,1-2H3,(H,25,27,28)/t13-,14-,15-,19+/m1/s1.

What are the key properties of 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 515.52 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).