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

C33H37F2N7O5 — CID 138571350

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138571350) has the molecular formula C33H37F2N7O5 and a molecular weight of 649.70 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138571350
• Molecular Formula: C33H37F2N7O5
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.28
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1C1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H37F2N7O5/c1-20(43)32(44)42-12-9-28(33(34,35)18-42)47-27-5-3-22(13-23(27)15-36)26-14-30(38-19-37-26)39-29-6-4-25(31(40-29)45-2)21-7-10-41(11-8-21)24-16-46-17-24/h3-6,13-14,19-21,24,28,43H,7-12,16-18H2,1-2H3,(H,37,38,39,40)
• InChIKey: ZWRBWAXATYXROO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 145.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138571350) is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-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-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1C1CCN(C2COC2)CC1.

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

The InChIKey is ZWRBWAXATYXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7O5/c1-20(43)32(44)42-12-9-28(33(34,35)18-42)47-27-5-3-22(13-23(27)15-36)26-14-30(38-19-37-26)39-29-6-4-25(31(40-29)45-2)21-7-10-41(11-8-21)24-16-46-17-24/h3-6,13-14,19-21,24,28,43H,7-12,16-18H2,1-2H3,(H,37,38,39,40).

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 649.70 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138571350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).