2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H36F2N8O4 — CID 121247127

About 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247127) has the molecular formula C32H36F2N8O4 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247127
• Molecular Formula: C32H36F2N8O4
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.28
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C32H36F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28,43H,9-12,15-18H2,1-2H3,(H,36,37,38,39)/t20-,21-,28-/m0/s1
• InChIKey: LRDQYJRVAAGHEK-CZBREUMFSA-N
• XLogP: 3.06
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247127) is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LRDQYJRVAAGHEK-CZBREUMFSA-N. The full InChI is InChI=1S/C32H36F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28,43H,9-12,15-18H2,1-2H3,(H,36,37,38,39)/t20-,21-,28-/m0/s1.

What are the key properties of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 634.69 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).