1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

C47H56F3N11O4 — CID 162681780

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681780) has the molecular formula C47H56F3N11O4 and a molecular weight of 896.03 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 162681780
• Molecular Formula: C47H56F3N11O4
• Molecular Weight: 896.03 g/mol
• Exact Mass: 895.45
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• SMILES: C[C@H]1CN(C2CCN(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CCN1CC1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1
• InChI: InChI=1S/C47H56F3N11O4/c1-30-27-60(34-14-20-58(21-15-34)42-8-5-37-39(53-42)29-61(46(37)65)40-6-9-43(62)55-45(40)64)23-22-59(30)28-31-10-16-57(17-11-31)36-4-7-41(52-26-36)54-44(63)32-12-18-56(19-13-32)35-3-2-33(25-51)38(24-35)47(48,49)50/h2-5,7-8,24,26,30-32,34,40H,6,9-23,27-29H2,1H3,(H,52,54,63)(H,55,62,64)/t30-,40?/m0/s1
• InChIKey: ZJSOSFQOLGKECG-AYLNDXQWSA-N
• XLogP: 4.87
• TPSA: 161.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681780) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is C[C@H]1CN(C2CCN(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CCN1CC1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1.

What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The InChIKey is ZJSOSFQOLGKECG-AYLNDXQWSA-N. The full InChI is InChI=1S/C47H56F3N11O4/c1-30-27-60(34-14-20-58(21-15-34)42-8-5-37-39(53-42)29-61(46(37)65)40-6-9-43(62)55-45(40)64)23-22-59(30)28-31-10-16-57(17-11-31)36-4-7-41(52-26-36)54-44(63)32-12-18-56(19-13-32)35-3-2-33(25-51)38(24-35)47(48,49)50/h2-5,7-8,24,26,30-32,34,40H,6,9-23,27-29H2,1H3,(H,52,54,63)(H,55,62,64)/t30-,40?/m0/s1.

What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 896.03 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2S)-4-[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).