(3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide

C79H103F2N13O9S — CID 162482411

About (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide

(3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide (PubChem CID 162482411) has the molecular formula C79H103F2N13O9S and a molecular weight of 1448.84 g/mol. Its IUPAC name is (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide
• PubChem CID: 162482411
• Molecular Formula: C79H103F2N13O9S
• Molecular Weight: 1448.84 g/mol
• Exact Mass: 1447.77
• IUPAC Name: (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](C(=O)NCCCCCCCCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
• InChI: InChI=1S/C79H103F2N13O9S/c1-46(2)86-72(98)58-39-62(60(80)33-48(58)5)88-70-67-63(84-44-93(67)47(3)4)40-61(87-70)51-22-23-59-64(34-51)94(76(102)78(59)26-30-90(31-27-78)50(7)95)56-36-55(37-56)91-29-18-19-54(42-91)71(97)82-28-16-14-12-11-13-15-17-32-103-66-35-52(68-49(6)85-45-104-68)20-21-53(66)41-83-73(99)65-38-57(96)43-92(65)74(100)69(77(8,9)10)89-75(101)79(81)24-25-79/h20-23,33-35,39-40,44-47,54-57,65,69,96H,11-19,24-32,36-38,41-43H2,1-10H3,(H,82,97)(H,83,99)(H,86,98)(H,87,88)(H,89,101)/t54-,55?,56?,57-,65+,69-/m1/s1
• InChIKey: KTQZOHKCWASJSJ-VWXIYQSWSA-N
• XLogP: 11.45
• TPSA: 265.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.84
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide (CID 162482411) is (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](C(=O)NCCCCCCCCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12.

What is the InChIKey of (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide?

The InChIKey is KTQZOHKCWASJSJ-VWXIYQSWSA-N. The full InChI is InChI=1S/C79H103F2N13O9S/c1-46(2)86-72(98)58-39-62(60(80)33-48(58)5)88-70-67-63(84-44-93(67)47(3)4)40-61(87-70)51-22-23-59-64(34-51)94(76(102)78(59)26-30-90(31-27-78)50(7)95)56-36-55(37-56)91-29-18-19-54(42-91)71(97)82-28-16-14-12-11-13-15-17-32-103-66-35-52(68-49(6)85-45-104-68)20-21-53(66)41-83-73(99)65-38-57(96)43-92(65)74(100)69(77(8,9)10)89-75(101)79(81)24-25-79/h20-23,33-35,39-40,44-47,54-57,65,69,96H,11-19,24-32,36-38,41-43H2,1-10H3,(H,82,97)(H,83,99)(H,86,98)(H,87,88)(H,89,101)/t54-,55?,56?,57-,65+,69-/m1/s1.

What are the key properties of (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide?

(3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide has a molecular weight of 1448.84 g/mol, XLogP of 11.45, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[1'-acetyl-6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]cyclobutyl]-N-[9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonyl]piperidine-3-carboxamide is sourced from PubChem (CID 162482411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).