5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole

C51H50F3N8O8S2- — CID 156579497

About 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole

5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 156579497) has the molecular formula C51H50F3N8O8S2- and a molecular weight of 1024.14 g/mol. Its IUPAC name is 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole
• PubChem CID: 156579497
• Molecular Formula: C51H50F3N8O8S2-
• Molecular Weight: 1024.14 g/mol
• Exact Mass: 1023.32
• IUPAC Name: 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole
• SMILES: Cc1cc([C@@H](CCCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N(N6CC[C@@H](F)C6)S(=O)[O-])c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)on1
• InChI: InChI=1S/C51H51F3N8O8S2/c1-28-20-44(70-59-28)38(51(66)61-26-36(63)22-43(61)50(65)58-29(2)31-7-9-33(10-8-31)48-30(3)57-27-71-48)6-4-5-19-69-37-13-11-32(12-14-37)34-21-39-40(24-56-49(39)55-23-34)47(64)45-41(53)15-16-42(46(45)54)62(72(67)68)60-18-17-35(52)25-60/h7-16,20-21,23-24,27,29,35-36,38,43,63H,4-6,17-19,22,25-26H2,1-3H3,(H,55,56)(H,58,65)(H,67,68)/p-1/t29-,35+,36+,38+,43-/m0/s1
• InChIKey: KROJITBILTXSRL-JFVGKALRSA-M
• XLogP: 8.20
• TPSA: 210.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.14
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole?

The IUPAC name of 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole (CID 156579497) is 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole.

What is the SMILES notation for 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole?

The canonical SMILES for 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H](CCCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N(N6CC[C@@H](F)C6)S(=O)[O-])c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)on1.

What is the InChIKey of 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole?

The InChIKey is KROJITBILTXSRL-JFVGKALRSA-M. The full InChI is InChI=1S/C51H51F3N8O8S2/c1-28-20-44(70-59-28)38(51(66)61-26-36(63)22-43(61)50(65)58-29(2)31-7-9-33(10-8-31)48-30(3)57-27-71-48)6-4-5-19-69-37-13-11-32(12-14-37)34-21-39-40(24-56-49(39)55-23-34)47(64)45-41(53)15-16-42(46(45)54)62(72(67)68)60-18-17-35(52)25-60/h7-16,20-21,23-24,27,29,35-36,38,43,63H,4-6,17-19,22,25-26H2,1-3H3,(H,55,56)(H,58,65)(H,67,68)/p-1/t29-,35+,36+,38+,43-/m0/s1.

What are the key properties of 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole?

5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 1024.14 g/mol, XLogP of 8.20, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 156579497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).