2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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

C33H34F2N10O3 — CID 162574052

About 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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 162574052) has the molecular formula C33H34F2N10O3 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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: 162574052
• Molecular Formula: C33H34F2N10O3
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.28
• IUPAC Name: 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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]1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)c5cnc[nH]5)CC4(F)F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C33H34F2N10O3/c1-21-15-43(26-16-47-17-26)10-11-45(21)25-5-3-24(4-6-25)41-32-40-20-39-30(42-32)22-2-7-28(23(12-22)13-36)48-29-8-9-44(18-33(29,34)35)31(46)27-14-37-19-38-27/h2-7,12,14,19-21,26,29H,8-11,15-18H2,1H3,(H,37,38)(H,39,40,41,42)/t21-,29?/m0/s1
• InChIKey: VHGHPWKEDSVCPO-TYKNXJODSA-N
• XLogP: 3.72
• TPSA: 148.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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 162574052) is 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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]1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)c5cnc[nH]5)CC4(F)F)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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 VHGHPWKEDSVCPO-TYKNXJODSA-N. The full InChI is InChI=1S/C33H34F2N10O3/c1-21-15-43(26-16-47-17-26)10-11-45(21)25-5-3-24(4-6-25)41-32-40-20-39-30(42-32)22-2-7-28(23(12-22)13-36)48-29-8-9-44(18-33(29,34)35)31(46)27-14-37-19-38-27/h2-7,12,14,19-21,26,29H,8-11,15-18H2,1H3,(H,37,38)(H,39,40,41,42)/t21-,29?/m0/s1.

What are the key properties of 2-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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-[3,3-difluoro-1-(1H-imidazole-5-carbonyl)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 656.70 g/mol, XLogP of 3.72, 8 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-(1H-imidazole-5-carbonyl)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 162574052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).