3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione

C52H59FN12O5 — CID 177300761

About 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione

3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione (PubChem CID 177300761) has the molecular formula C52H59FN12O5 and a molecular weight of 951.12 g/mol. Its IUPAC name is 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione
• PubChem CID: 177300761
• Molecular Formula: C52H59FN12O5
• Molecular Weight: 951.12 g/mol
• Exact Mass: 950.47
• IUPAC Name: 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCn6c(nnc6C6CCN(Cc7ccc(NC8CCC(=O)NC8=O)c(OC)c7)CC6)C5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C52H59FN12O5/c1-31-24-36(26-39(53)48(31)34-13-19-62(20-14-34)32(2)43-28-38-42(10-16-55-50(38)60(43)4)64-21-15-37(54-3)27-47(64)67)52(69)63-22-23-65-45(30-63)58-59-49(65)35-11-17-61(18-12-35)29-33-6-7-40(44(25-33)70-5)56-41-8-9-46(66)57-51(41)68/h6-7,10,13,15-16,21,24-28,32,35,41,54,56H,8-9,11-12,14,17-20,22-23,29-30H2,1-5H3,(H,57,66,68)/t32-,41?/m0/s1
• InChIKey: WJXGHIFCFDZNEU-IROIYFLTSA-N
• XLogP: 5.92
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.12
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione (CID 177300761) is 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCn6c(nnc6C6CCN(Cc7ccc(NC8CCC(=O)NC8=O)c(OC)c7)CC6)C5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione?

The InChIKey is WJXGHIFCFDZNEU-IROIYFLTSA-N. The full InChI is InChI=1S/C52H59FN12O5/c1-31-24-36(26-39(53)48(31)34-13-19-62(20-14-34)32(2)43-28-38-42(10-16-55-50(38)60(43)4)64-21-15-37(54-3)27-47(64)67)52(69)63-22-23-65-45(30-63)58-59-49(65)35-11-17-61(18-12-35)29-33-6-7-40(44(25-33)70-5)56-41-8-9-46(66)57-51(41)68/h6-7,10,13,15-16,21,24-28,32,35,41,54,56H,8-9,11-12,14,17-20,22-23,29-30H2,1-5H3,(H,57,66,68)/t32-,41?/m0/s1.

What are the key properties of 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione?

3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione has a molecular weight of 951.12 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[7-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]-2-methoxyanilino]piperidine-2,6-dione is sourced from PubChem (CID 177300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).