(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-[7-[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]heptyl]piperidine-3-carboxamide

C77H99F2N13O9S — CID 162482423

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-[7-[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]heptyl]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-[7-[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]heptyl]piperidine-3-carboxamide (PubChem CID 162482423) has the molecular formula C77H99F2N13O9S and a molecular weight of 1420.78 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-[7-[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]heptyl]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-[7-[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]heptyl]piperidine-3-carboxamide
• PubChem CID: 162482423
• Molecular Formula: C77H99F2N13O9S
• Molecular Weight: 1420.78 g/mol
• Exact Mass: 1419.74
• 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-[7-[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]heptyl]piperidine-3-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](C(=O)NCCCCCCCOc4cc(-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/C77H99F2N13O9S/c1-44(2)84-70(96)56-37-60(58(78)31-46(56)5)86-68-65-61(82-42-91(65)45(3)4)38-59(85-68)49-20-21-57-62(32-49)92(74(100)76(57)24-28-88(29-25-76)48(7)93)54-34-53(35-54)89-27-16-17-52(40-89)69(95)80-26-14-12-11-13-15-30-101-64-33-50(66-47(6)83-43-102-66)18-19-51(64)39-81-71(97)63-36-55(94)41-90(63)72(98)67(75(8,9)10)87-73(99)77(79)22-23-77/h18-21,31-33,37-38,42-45,52-55,63,67,94H,11-17,22-30,34-36,39-41H2,1-10H3,(H,80,95)(H,81,97)(H,84,96)(H,85,86)(H,87,99)/t52-,53?,54?,55-,63+,67-/m1/s1
• InChIKey: BIVOXMMLFDIHMY-GLHMWQEJSA-N
• XLogP: 10.67
• TPSA: 265.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1420.78
LogP ≤ 5	10.67
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-[7-[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]heptyl]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-[7-[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]heptyl]piperidine-3-carboxamide (CID 162482423) 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-[7-[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]heptyl]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-[7-[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]heptyl]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-[7-[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]heptyl]piperidine-3-carboxamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](C(=O)NCCCCCCCOc4cc(-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-[7-[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]heptyl]piperidine-3-carboxamide?

The InChIKey is BIVOXMMLFDIHMY-GLHMWQEJSA-N. The full InChI is InChI=1S/C77H99F2N13O9S/c1-44(2)84-70(96)56-37-60(58(78)31-46(56)5)86-68-65-61(82-42-91(65)45(3)4)38-59(85-68)49-20-21-57-62(32-49)92(74(100)76(57)24-28-88(29-25-76)48(7)93)54-34-53(35-54)89-27-16-17-52(40-89)69(95)80-26-14-12-11-13-15-30-101-64-33-50(66-47(6)83-43-102-66)18-19-51(64)39-81-71(97)63-36-55(94)41-90(63)72(98)67(75(8,9)10)87-73(99)77(79)22-23-77/h18-21,31-33,37-38,42-45,52-55,63,67,94H,11-17,22-30,34-36,39-41H2,1-10H3,(H,80,95)(H,81,97)(H,84,96)(H,85,86)(H,87,99)/t52-,53?,54?,55-,63+,67-/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-[7-[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]heptyl]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-[7-[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]heptyl]piperidine-3-carboxamide has a molecular weight of 1420.78 g/mol, XLogP of 10.67, 25 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-[7-[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]heptyl]piperidine-3-carboxamide is sourced from PubChem (CID 162482423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).