2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile

C24H22F2N6O3 — CID 138576864

About 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 138576864) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
• PubChem CID: 138576864
• Molecular Formula: C24H22F2N6O3
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
• SMILES: C[C@@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccccn4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C24H22F2N6O3/c1-15(33)22(34)32-11-8-20(24(25,26)14-32)35-19-6-5-16(12-17(19)13-27)18-7-10-29-23(30-18)31-21-4-2-3-9-28-21/h2-7,9-10,12,15,20,33H,8,11,14H2,1H3,(H,28,29,30,31)/t15-,20?/m1/s1
• InChIKey: VQUPPSSTDDQEDB-IWPPFLRJSA-N
• XLogP: 3.15
• TPSA: 124.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile (CID 138576864) is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile is C[C@@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccccn4)n3)cc2C#N)C(F)(F)C1.

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

The InChIKey is VQUPPSSTDDQEDB-IWPPFLRJSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-15(33)22(34)32-11-8-20(24(25,26)14-32)35-19-6-5-16(12-17(19)13-27)18-7-10-29-23(30-18)31-21-4-2-3-9-28-21/h2-7,9-10,12,15,20,33H,8,11,14H2,1H3,(H,28,29,30,31)/t15-,20?/m1/s1.

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

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 480.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).