4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

C42H43F2N11O5 — CID 167508426

IUPAC4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)cc3)cc2[nH]1
InChIInChI=1S/C42H43F2N11O5/c1-25-4-3-15-53(25)22-35-46-30-12-11-28(20-31(30)47-35)45-38(57)27-9-7-26(8-10-27)32-21-54(50-49-32)24-42(43,44)23-51-16-18-52(19-17-51)33-6-2-5-29-37(33)41(60)55(40(29)59)34-13-14-36(56)48-39(34)58/h2,5-12,20-21,25,34H,3-4,13-19,22-24H2,1H3,(H,45,57)(H,46,47)(H,48,56,58)/t25-,34?/m0/s1
InChIKeyDPRYAQDETCIPKD-VOTTXDMFSA-N
MW819.87 g/mol
LogP3.92
Rot. Bonds11

About 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 167508426) has the molecular formula C42H43F2N11O5 and a molecular weight of 819.87 g/mol. Its IUPAC name is 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
PubChem CID167508426
Molecular FormulaC42H43F2N11O5
Molecular Weight819.87 g/mol
Exact Mass819.34
IUPAC Name4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)cc3)cc2[nH]1
InChIInChI=1S/C42H43F2N11O5/c1-25-4-3-15-53(25)22-35-46-30-12-11-28(20-31(30)47-35)45-38(57)27-9-7-26(8-10-27)32-21-54(50-49-32)24-42(43,44)23-51-16-18-52(19-17-51)33-6-2-5-29-37(33)41(60)55(40(29)59)34-13-14-36(56)48-39(34)58/h2,5-12,20-21,25,34H,3-4,13-19,22-24H2,1H3,(H,45,57)(H,46,47)(H,48,56,58)/t25-,34?/m0/s1
InChIKeyDPRYAQDETCIPKD-VOTTXDMFSA-N
XLogP3.92
TPSA181.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.87
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (CID 167508426) is 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)cc3)cc2[nH]1.
What is the InChIKey of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is DPRYAQDETCIPKD-VOTTXDMFSA-N. The full InChI is InChI=1S/C42H43F2N11O5/c1-25-4-3-15-53(25)22-35-46-30-12-11-28(20-31(30)47-35)45-38(57)27-9-7-26(8-10-27)32-21-54(50-49-32)24-42(43,44)23-51-16-18-52(19-17-51)33-6-2-5-29-37(33)41(60)55(40(29)59)34-13-14-36(56)48-39(34)58/h2,5-12,20-21,25,34H,3-4,13-19,22-24H2,1H3,(H,45,57)(H,46,47)(H,48,56,58)/t25-,34?/m0/s1.
What are the key properties of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 819.87 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 167508426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).