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

C46H54F3N11O4 — CID 162681724

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681724) has the molecular formula C46H54F3N11O4 and a molecular weight of 882.00 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 162681724
• Molecular Formula: C46H54F3N11O4
• Molecular Weight: 882.00 g/mol
• Exact Mass: 881.43
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@@H]6CCN(c7ccc8c(n7)CN(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C46H54F3N11O4/c47-46(48,49)37-23-34(2-1-33(37)24-50)57-17-12-32(13-18-57)43(62)53-40-6-3-35(25-51-40)58-14-9-30(10-15-58)26-55-19-21-56(22-20-55)27-31-11-16-59(28-31)41-7-4-36-38(52-41)29-60(45(36)64)39-5-8-42(61)54-44(39)63/h1-4,6-7,23,25,30-32,39H,5,8-22,26-29H2,(H,51,53,62)(H,54,61,63)/t31-,39?/m0/s1
• InChIKey: GXPJKLZMXMXYKH-DILFZRPZSA-N
• XLogP: 4.34
• TPSA: 161.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.00
LogP ≤ 5	4.34
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-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681724) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-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-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@@H]6CCN(c7ccc8c(n7)CN(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is GXPJKLZMXMXYKH-DILFZRPZSA-N. The full InChI is InChI=1S/C46H54F3N11O4/c47-46(48,49)37-23-34(2-1-33(37)24-50)57-17-12-32(13-18-57)43(62)53-40-6-3-35(25-51-40)58-14-9-30(10-15-58)26-55-19-21-56(22-20-55)27-31-11-16-59(28-31)41-7-4-36-38(52-41)29-60(45(36)64)39-5-8-42(61)54-44(39)63/h1-4,6-7,23,25,30-32,39H,5,8-22,26-29H2,(H,51,53,62)(H,54,61,63)/t31-,39?/m0/s1.

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 882.00 g/mol, XLogP of 4.34, 10 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-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).