(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C54H56F3N7O10S2 — CID 158902148

About (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 158902148) has the molecular formula C54H56F3N7O10S2 and a molecular weight of 1084.21 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 158902148
• Molecular Formula: C54H56F3N7O10S2
• Molecular Weight: 1084.21 g/mol
• Exact Mass: 1083.35
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cc1cc([C@H](CCOCCOCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)on1
• InChI: InChI=1S/C54H56F3N7O10S2/c1-31(34-4-6-36(7-5-34)52-33(3)60-30-75-52)22-47(66)46-25-39(65)29-64(46)54(68)41(48-23-32(2)61-74-48)15-17-71-18-19-72-20-21-73-40-10-8-35(9-11-40)37-24-42-43(27-59-53(42)58-26-37)51(67)49-44(56)12-13-45(50(49)57)62-76(69,70)63-16-14-38(55)28-63/h4-13,23-24,26-27,30-31,38-39,41,46,62,65H,14-22,25,28-29H2,1-3H3,(H,58,59)/t31-,38-,39-,41+,46+/m1/s1
• InChIKey: RIIOUJYZSSQGOK-ITHCCHELSA-N
• XLogP: 8.48
• TPSA: 219.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.21
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 158902148) is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is Cc1cc([C@H](CCOCCOCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)on1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is RIIOUJYZSSQGOK-ITHCCHELSA-N. The full InChI is InChI=1S/C54H56F3N7O10S2/c1-31(34-4-6-36(7-5-34)52-33(3)60-30-75-52)22-47(66)46-25-39(65)29-64(46)54(68)41(48-23-32(2)61-74-48)15-17-71-18-19-72-20-21-73-40-10-8-35(9-11-40)37-24-42-43(27-59-53(42)58-26-37)51(67)49-44(56)12-13-45(50(49)57)62-76(69,70)63-16-14-38(55)28-63/h4-13,23-24,26-27,30-31,38-39,41,46,62,65H,14-22,25,28-29H2,1-3H3,(H,58,59)/t31-,38-,39-,41+,46+/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 1084.21 g/mol, XLogP of 8.48, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[(3S)-4-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 158902148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).