(3R)-3-[3-cyclopropyl-6-fluoro-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

C55H63F2N11O5 — CID 177302099

About (3R)-3-[3-cyclopropyl-6-fluoro-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

(3R)-3-[3-cyclopropyl-6-fluoro-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 177302099) has the molecular formula C55H63F2N11O5 and a molecular weight of 996.18 g/mol. Its IUPAC name is (3R)-3-[3-cyclopropyl-6-fluoro-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: (3R)-3-[3-cyclopropyl-6-fluoro-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: 177302099
• Molecular Formula: C55H63F2N11O5
• Molecular Weight: 996.18 g/mol
• Exact Mass: 995.50
• IUPAC Name: (3R)-3-[3-cyclopropyl-6-fluoro-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(Cc7cc8c(cc7F)n([C@@H]7CCC(=O)NC7=O)c(=O)n8C7CC7)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C55H63F2N11O5/c1-33-25-37(26-43(57)51(33)36-12-18-64(19-13-36)34(2)46-29-41-44(9-15-59-52(41)61(46)4)66-20-14-39(58-3)28-50(66)70)54(72)65-16-10-35(11-17-65)31-62-21-23-63(24-22-62)32-38-27-47-48(30-42(38)56)68(55(73)67(47)40-5-6-40)45-7-8-49(69)60-53(45)71/h9,12,14-15,20,25-30,34-35,40,45,58H,5-8,10-11,13,16-19,21-24,31-32H2,1-4H3,(H,60,69,71)/t34-,45+/m0/s1
• InChIKey: WXZCJHVEBCJYKX-UMKOWCCBSA-N
• XLogP: 6.30
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.18
LogP ≤ 5	6.30
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 (3R)-3-[3-cyclopropyl-6-fluoro-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 (3R)-3-[3-cyclopropyl-6-fluoro-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 177302099) is (3R)-3-[3-cyclopropyl-6-fluoro-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 (3R)-3-[3-cyclopropyl-6-fluoro-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 (3R)-3-[3-cyclopropyl-6-fluoro-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(Cc7cc8c(cc7F)n([C@@H]7CCC(=O)NC7=O)c(=O)n8C7CC7)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of (3R)-3-[3-cyclopropyl-6-fluoro-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 WXZCJHVEBCJYKX-UMKOWCCBSA-N. The full InChI is InChI=1S/C55H63F2N11O5/c1-33-25-37(26-43(57)51(33)36-12-18-64(19-13-36)34(2)46-29-41-44(9-15-59-52(41)61(46)4)66-20-14-39(58-3)28-50(66)70)54(72)65-16-10-35(11-17-65)31-62-21-23-63(24-22-62)32-38-27-47-48(30-42(38)56)68(55(73)67(47)40-5-6-40)45-7-8-49(69)60-53(45)71/h9,12,14-15,20,25-30,34-35,40,45,58H,5-8,10-11,13,16-19,21-24,31-32H2,1-4H3,(H,60,69,71)/t34-,45+/m0/s1.

What are the key properties of (3R)-3-[3-cyclopropyl-6-fluoro-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?

(3R)-3-[3-cyclopropyl-6-fluoro-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 996.18 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-cyclopropyl-6-fluoro-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 177302099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).