2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile

C26H26F2N6O5 — CID 175026627

About 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 175026627) has the molecular formula C26H26F2N6O5 and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 175026627
• Molecular Formula: C26H26F2N6O5
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.19
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)nc1OC
• InChI: InChI=1S/C26H26F2N6O5/c1-15(35)24(36)34-11-9-21(26(27,28)14-34)39-19-5-4-16(12-17(19)13-29)18-8-10-30-25(31-18)33-22-7-6-20(37-2)23(32-22)38-3/h4-8,10,12,15,21,35H,9,11,14H2,1-3H3,(H,30,31,32,33)
• InChIKey: NYLVVBYRJGSKPE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 142.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (CID 175026627) is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is COc1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)nc1OC.

What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?

The InChIKey is NYLVVBYRJGSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O5/c1-15(35)24(36)34-11-9-21(26(27,28)14-34)39-19-5-4-16(12-17(19)13-29)18-8-10-30-25(31-18)33-22-7-6-20(37-2)23(32-22)38-3/h4-8,10,12,15,21,35H,9,11,14H2,1-3H3,(H,30,31,32,33).

What are the key properties of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 540.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 175026627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).