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

C25H24F2N6O4 — CID 138576476

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576476) has the molecular formula C25H24F2N6O4 and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138576476
• Molecular Formula: C25H24F2N6O4
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)ccn1
• InChI: InChI=1S/C25H24F2N6O4/c1-15(34)23(35)33-10-7-21(25(26,27)14-33)37-20-4-3-16(11-17(20)13-28)19-6-9-30-24(32-19)31-18-5-8-29-22(12-18)36-2/h3-6,8-9,11-12,15,21,34H,7,10,14H2,1-2H3,(H,29,30,31,32)
• InChIKey: XGRASIYUOLZUCH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (CID 138576476) is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is COc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)ccn1.

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

The InChIKey is XGRASIYUOLZUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-15(34)23(35)33-10-7-21(25(26,27)14-33)37-20-4-3-16(11-17(20)13-28)19-6-9-30-24(32-19)31-18-5-8-29-22(12-18)36-2/h3-6,8-9,11-12,15,21,34H,7,10,14H2,1-2H3,(H,29,30,31,32).

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 510.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).