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

C35H41F2N7O5 — CID 138576577

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

2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576577) has the molecular formula C35H41F2N7O5 and a molecular weight of 677.75 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[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-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138576577
• Molecular Formula: C35H41F2N7O5
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.31
• IUPAC Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H](O)C(C)C)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1
• InChI: InChI=1S/C35H41F2N7O5/c1-21(2)31(45)33(46)44-15-11-29(35(36,37)20-44)49-28-6-4-23(16-24(28)17-38)27-8-12-39-34(40-27)42-30-7-5-26(32(41-30)47-3)22-9-13-43(14-10-22)25-18-48-19-25/h4-8,12,16,21-22,25,29,31,45H,9-11,13-15,18-20H2,1-3H3,(H,39,40,41,42)/t29?,31-/m0/s1
• InChIKey: DOKIXSKMTRYSGZ-RDFOUATCSA-N
• XLogP: 4.37
• TPSA: 145.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[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-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138576577) is 2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[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-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[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-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H](O)C(C)C)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1.

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

The InChIKey is DOKIXSKMTRYSGZ-RDFOUATCSA-N. The full InChI is InChI=1S/C35H41F2N7O5/c1-21(2)31(45)33(46)44-15-11-29(35(36,37)20-44)49-28-6-4-23(16-24(28)17-38)27-8-12-39-34(40-27)42-30-7-5-26(32(41-30)47-3)22-9-13-43(14-10-22)25-18-48-19-25/h4-8,12,16,21-22,25,29,31,45H,9-11,13-15,18-20H2,1-3H3,(H,39,40,41,42)/t29?,31-/m0/s1.

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

2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 677.75 g/mol, XLogP of 4.37, 10 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-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).