3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione

C52H57FN12O4 — CID 177355393

About 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione

3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177355393) has the molecular formula C52H57FN12O4 and a molecular weight of 933.11 g/mol. Its IUPAC name is 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 177355393
• Molecular Formula: C52H57FN12O4
• Molecular Weight: 933.11 g/mol
• Exact Mass: 932.46
• IUPAC Name: 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• SMILES: COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ncc(NC%10CCC(=O)NC%10=O)cc9F)CC8)cc7C6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C52H57FN12O4/c1-61-39(26-42-41(11-16-54-50(42)61)36-7-8-44-46(23-36)58-47(57-44)31-69-2)29-63-17-12-33(13-18-63)32-3-5-35(6-4-32)52(68)64-21-22-65-40(30-64)24-38(60-65)28-62-19-14-34(15-20-62)49-43(53)25-37(27-55-49)56-45-9-10-48(66)59-51(45)67/h3-8,11,16,23-27,33-34,45,56H,9-10,12-15,17-22,28-31H2,1-2H3,(H,57,58)(H,59,66,67)
• InChIKey: QTEMFEGNKOUCBR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 171.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.11
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione (CID 177355393) is 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ncc(NC%10CCC(=O)NC%10=O)cc9F)CC8)cc7C6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The InChIKey is QTEMFEGNKOUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57FN12O4/c1-61-39(26-42-41(11-16-54-50(42)61)36-7-8-44-46(23-36)58-47(57-44)31-69-2)29-63-17-12-33(13-18-63)32-3-5-35(6-4-32)52(68)64-21-22-65-40(30-64)24-38(60-65)28-62-19-14-34(15-20-62)49-43(53)25-37(27-55-49)56-45-9-10-48(66)59-51(45)67/h3-8,11,16,23-27,33-34,45,56H,9-10,12-15,17-22,28-31H2,1-2H3,(H,57,58)(H,59,66,67).

What are the key properties of 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 933.11 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-6-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177355393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).