3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C56H66F3N11O4 — CID 177355714

About 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355714) has the molecular formula C56H66F3N11O4 and a molecular weight of 1014.21 g/mol. Its IUPAC name is 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177355714
• Molecular Formula: C56H66F3N11O4
• Molecular Weight: 1014.21 g/mol
• Exact Mass: 1013.53
• IUPAC Name: 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCC(N8CCN(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)CC8)C(F)(F)C7)CC6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C56H66F3N11O4/c1-65-42(31-44-43(13-19-60-53(44)65)40-7-9-46-48(29-40)63-51(62-46)34-74-2)33-66-20-16-38(17-21-66)37-3-5-39(6-4-37)55(73)70-23-14-36(15-24-70)32-67-22-18-50(56(58,59)35-67)69-27-25-68(26-28-69)49-11-8-41(30-45(49)57)61-47-10-12-52(71)64-54(47)72/h3-9,11,13,19,29-31,36,38,47,50,61H,10,12,14-18,20-28,32-35H2,1-2H3,(H,62,63)(H,64,71,72)
• InChIKey: HXSKMOGRRRUYFJ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 147.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.21
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355714) is 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCC(N8CCN(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)CC8)C(F)(F)C7)CC6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is HXSKMOGRRRUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66F3N11O4/c1-65-42(31-44-43(13-19-60-53(44)65)40-7-9-46-48(29-40)63-51(62-46)34-74-2)33-66-20-16-38(17-21-66)37-3-5-39(6-4-37)55(73)70-23-14-36(15-24-70)32-67-22-18-50(56(58,59)35-67)69-27-25-68(26-28-69)49-11-8-41(30-45(49)57)61-47-10-12-52(71)64-54(47)72/h3-9,11,13,19,29-31,36,38,47,50,61H,10,12,14-18,20-28,32-35H2,1-2H3,(H,62,63)(H,64,71,72).

What are the key properties of 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 1014.21 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3,3-difluoro-1-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).