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

C49H55FN12O3 — CID 177355217

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

3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177355217) has the molecular formula C49H55FN12O3 and a molecular weight of 879.06 g/mol. Its IUPAC name is 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 177355217
• Molecular Formula: C49H55FN12O3
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.45
• IUPAC Name: 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione
• SMILES: C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCn4nc(CN5CCC(c6ncc(NC7CCC(=O)NC7=O)cc6F)CC5)cc4C3)cc2)CC1
• InChI: InChI=1S/C49H55FN12O3/c1-30(43-25-40-39(11-16-52-47(40)58(43)2)35-7-9-44(51)53-26-35)60-19-14-32(15-20-60)31-3-5-34(6-4-31)49(65)61-21-22-62-38(29-61)23-37(57-62)28-59-17-12-33(13-18-59)46-41(50)24-36(27-54-46)55-42-8-10-45(63)56-48(42)64/h3-7,9,11,16,23-27,30,32-33,42,55H,8,10,12-15,17-22,28-29H2,1-2H3,(H2,51,53)(H,56,63,64)/t30-,42?/m0/s1
• InChIKey: GGRQMYVPQOOTBO-FIPVJGOFSA-N
• XLogP: 6.14
• TPSA: 172.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione (CID 177355217) is 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCn4nc(CN5CCC(c6ncc(NC7CCC(=O)NC7=O)cc6F)CC5)cc4C3)cc2)CC1.

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

The InChIKey is GGRQMYVPQOOTBO-FIPVJGOFSA-N. The full InChI is InChI=1S/C49H55FN12O3/c1-30(43-25-40-39(11-16-52-47(40)58(43)2)35-7-9-44(51)53-26-35)60-19-14-32(15-20-60)31-3-5-34(6-4-31)49(65)61-21-22-62-38(29-61)23-37(57-62)28-59-17-12-33(13-18-59)46-41(50)24-36(27-54-46)55-42-8-10-45(63)56-48(42)64/h3-7,9,11,16,23-27,30,32-33,42,55H,8,10,12-15,17-22,28-29H2,1-2H3,(H2,51,53)(H,56,63,64)/t30-,42?/m0/s1.

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

3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 879.06 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[[5-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177355217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).