5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole

C₅₅H₆₂F₃N₁₁O₇S₂ — CID 135156662

About 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole

5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole (PubChem CID 135156662) has the molecular formula C₅₅H₆₂F₃N₁₁O₇S₂ and a molecular weight of 1110.30 g/mol. Its IUPAC name is 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole
• PubChem CID: 135156662
• Molecular Formula: C₅₅H₆₂F₃N₁₁O₇S₂
• Molecular Weight: 1110.30 g/mol
• Exact Mass: 1109.42
• IUPAC Name: 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(N(N8CC[C@@H](F)C8)S(=O)O)c7F)c6c5)cc4)CC3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H62F3N11O7S2/c1-32-50(77-31-62-32)35-7-5-33(6-8-35)23-61-53(73)45-22-40(70)29-68(45)54(74)51(55(2,3)4)63-46(71)30-64-27-39(28-64)66-19-17-65(18-20-66)38-11-9-34(10-12-38)36-21-41-42(25-60-52(41)59-24-36)49(72)47-43(57)13-14-44(48(47)58)69(78(75)76)67-16-15-37(56)26-67/h5-14,21,24-25,31,37,39-40,45,51,70H,15-20,22-23,26-30H2,1-4H3,(H,59,60)(H,61,73)(H,63,71)(H,75,76)/t37-,40-,45+,51-/m1/s1
• InChIKey: IQWXCTLIDFGRNY-LHDWNHSGSA-N
• XLogP: 5.69
• TPSA: 210.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.30
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole?

The IUPAC name of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole (CID 135156662) is 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole.

What is the SMILES notation for 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole?

The canonical SMILES for 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(N(N8CC[C@@H](F)C8)S(=O)O)c7F)c6c5)cc4)CC3)C2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole?

The InChIKey is IQWXCTLIDFGRNY-LHDWNHSGSA-N. The full InChI is InChI=1S/C55H62F3N11O7S2/c1-32-50(77-31-62-32)35-7-5-33(6-8-35)23-61-53(73)45-22-40(70)29-68(45)54(74)51(55(2,3)4)63-46(71)30-64-27-39(28-64)66-19-17-65(18-20-66)38-11-9-34(10-12-38)36-21-41-42(25-60-52(41)59-24-36)49(72)47-43(57)13-14-44(48(47)58)69(78(75)76)67-16-15-37(56)26-67/h5-14,21,24-25,31,37,39-40,45,51,70H,15-20,22-23,26-30H2,1-4H3,(H,59,60)(H,61,73)(H,63,71)(H,75,76)/t37-,40-,45+,51-/m1/s1.

What are the key properties of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole?

5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole has a molecular weight of 1110.30 g/mol, XLogP of 5.69, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 135156662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135156662 — identifiers, structure, computed properties (public domain)

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