2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H31F2N9O3 — CID 118979482

About 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979482) has the molecular formula C31H31F2N9O3 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979482
• Molecular Formula: C31H31F2N9O3
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.25
• IUPAC Name: 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#CCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C31H31F2N9O3/c32-31(33)19-42(28(43)7-9-34)10-8-27(31)45-26-6-1-21(15-22(26)16-35)29-36-20-37-30(39-29)38-23-2-4-24(5-3-23)40-11-13-41(14-12-40)25-17-44-18-25/h1-6,15,20,25,27H,7-8,10-14,17-19H2,(H,36,37,38,39)/t27-/m0/s1
• InChIKey: WCLRIRXWQJSMFJ-MHZLTWQESA-N
• XLogP: 3.20
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979482) is 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#CCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.

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

The InChIKey is WCLRIRXWQJSMFJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31F2N9O3/c32-31(33)19-42(28(43)7-9-34)10-8-27(31)45-26-6-1-21(15-22(26)16-35)29-36-20-37-30(39-29)38-23-2-4-24(5-3-23)40-11-13-41(14-12-40)25-17-44-18-25/h1-6,15,20,25,27H,7-8,10-14,17-19H2,(H,36,37,38,39)/t27-/m0/s1.

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

2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 615.65 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).