4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C22H25F3N6O4S — CID 177300089

About 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 177300089) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 177300089
• Molecular Formula: C22H25F3N6O4S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.16
• IUPAC Name: 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
• SMILES: CC1(O)CC(F)(F)CCC1Oc1nc(NC2CCN(S(=O)(=O)c3ccccn3)C[C@@H]2F)ncc1C#N
• InChI: InChI=1S/C22H25F3N6O4S/c1-21(32)13-22(24,25)7-5-17(21)35-19-14(10-26)11-28-20(30-19)29-16-6-9-31(12-15(16)23)36(33,34)18-4-2-3-8-27-18/h2-4,8,11,15-17,32H,5-7,9,12-13H2,1H3,(H,28,29,30)/t15-,16?,17?,21?/m0/s1
• InChIKey: JWFUWAGGFPAXRJ-UGFIVQJWSA-N
• XLogP: 2.27
• TPSA: 141.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 177300089) is 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is CC1(O)CC(F)(F)CCC1Oc1nc(NC2CCN(S(=O)(=O)c3ccccn3)C[C@@H]2F)ncc1C#N.

What is the InChIKey of 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is JWFUWAGGFPAXRJ-UGFIVQJWSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c1-21(32)13-22(24,25)7-5-17(21)35-19-14(10-26)11-28-20(30-19)29-16-6-9-31(12-15(16)23)36(33,34)18-4-2-3-8-27-18/h2-4,8,11,15-17,32H,5-7,9,12-13H2,1H3,(H,28,29,30)/t15-,16?,17?,21?/m0/s1.

What are the key properties of 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?

4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 526.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177300089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).