N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide

C35H36F3N9O5 — CID 166934549

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 166934549) has the molecular formula C35H36F3N9O5 and a molecular weight of 719.73 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide
• PubChem CID: 166934549
• Molecular Formula: C35H36F3N9O5
• Molecular Weight: 719.73 g/mol
• Exact Mass: 719.28
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(N2CCC(NCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cn1
• InChI: InChI=1S/C35H36F3N9O5/c1-34(2,33(52)43-23-4-3-20(17-39)27(16-23)35(36,37)38)46-19-24(18-42-46)45-13-9-21(10-14-45)40-11-12-41-22-5-6-25-26(15-22)32(51)47(31(25)50)28-7-8-29(48)44-30(28)49/h3-6,15-16,18-19,21,28,40-41H,7-14H2,1-2H3,(H,43,52)(H,44,48,49)
• InChIKey: XAAUPRJGBAUEOM-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 181.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide (CID 166934549) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(N2CCC(NCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cn1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide?

The InChIKey is XAAUPRJGBAUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O5/c1-34(2,33(52)43-23-4-3-20(17-39)27(16-23)35(36,37)38)46-19-24(18-42-46)45-13-9-21(10-14-45)40-11-12-41-22-5-6-25-26(15-22)32(51)47(31(25)50)28-7-8-29(48)44-30(28)49/h3-6,15-16,18-19,21,28,40-41H,7-14H2,1-2H3,(H,43,52)(H,44,48,49).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 719.73 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 166934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).