3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C55H64FN11O5 — CID 177302400

About 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177302400) has the molecular formula C55H64FN11O5 and a molecular weight of 978.19 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302400
• Molecular Formula: C55H64FN11O5
• Molecular Weight: 978.19 g/mol
• Exact Mass: 977.51
• IUPAC Name: 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C7CC7)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C55H64FN11O5/c1-34-27-39(29-43(56)51(34)38-14-20-63(21-15-38)35(2)47-31-42-44(11-17-58-52(42)60(47)4)65-22-16-40(57-3)30-50(65)69)54(71)64-18-12-36(13-19-64)32-61-23-25-62(26-24-61)33-37-5-8-45-48(28-37)66(41-6-7-41)55(72)67(45)46-9-10-49(68)59-53(46)70/h5,8,11,14,16-17,22,27-31,35-36,41,46,57H,6-7,9-10,12-13,15,18-21,23-26,32-33H2,1-4H3,(H,59,68,70)/t35-,46?/m0/s1
• InChIKey: OCTULDZVSDGEBV-XIBCWPDVSA-N
• XLogP: 6.16
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.19
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177302400) is 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C7CC7)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OCTULDZVSDGEBV-XIBCWPDVSA-N. The full InChI is InChI=1S/C55H64FN11O5/c1-34-27-39(29-43(56)51(34)38-14-20-63(21-15-38)35(2)47-31-42-44(11-17-58-52(42)60(47)4)65-22-16-40(57-3)30-50(65)69)54(71)64-18-12-36(13-19-64)32-61-23-25-62(26-24-61)33-37-5-8-45-48(28-37)66(41-6-7-41)55(72)67(45)46-9-10-49(68)59-53(46)70/h5,8,11,14,16-17,22,27-31,35-36,41,46,57H,6-7,9-10,12-13,15,18-21,23-26,32-33H2,1-4H3,(H,59,68,70)/t35-,46?/m0/s1.

What are the key properties of 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 978.19 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyclopropyl-5-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).