5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole

C₆₀H₆₈F₃N₁₂O₆S₂- — CID 156579491

About 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole

5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole (PubChem CID 156579491) has the molecular formula C₆₀H₆₈F₃N₁₂O₆S₂- and a molecular weight of 1174.41 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole
• PubChem CID: 156579491
• Molecular Formula: C₆₀H₆₈F₃N₁₂O₆S₂-
• Molecular Weight: 1174.41 g/mol
• Exact Mass: 1173.48
• IUPAC Name: 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CC4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(N(N9CC[C@@H](F)C9)S(=O)[O-])c8F)c7c6)cc5)CC4)CC3)n(C)n2)C(C)C)cc1
• InChI: InChI=1S/C60H69F3N12O6S2/c1-35(2)53(60(79)74-33-45(76)27-51(74)59(78)67-36(3)39-6-8-41(9-7-39)57-37(4)66-34-82-57)49-28-52(69(5)68-49)72-24-22-70(23-25-72)31-38-16-19-71(20-17-38)44-12-10-40(11-13-44)42-26-46-47(30-65-58(46)64-29-42)56(77)54-48(62)14-15-50(55(54)63)75(83(80)81)73-21-18-43(61)32-73/h6-15,26,28-30,34-36,38,43,45,51,53,76H,16-25,27,31-33H2,1-5H3,(H,64,65)(H,67,78)(H,80,81)/p-1/t36-,43+,45+,51-,53+/m0/s1
• InChIKey: OZIUPCMYUDSTAK-PZLIGWPGSA-M
• XLogP: 8.08
• TPSA: 202.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.41
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole (CID 156579491) is 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole.

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

The canonical SMILES for 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CC4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(N(N9CC[C@@H](F)C9)S(=O)[O-])c8F)c7c6)cc5)CC4)CC3)n(C)n2)C(C)C)cc1.

What is the InChIKey of 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole?

The InChIKey is OZIUPCMYUDSTAK-PZLIGWPGSA-M. The full InChI is InChI=1S/C60H69F3N12O6S2/c1-35(2)53(60(79)74-33-45(76)27-51(74)59(78)67-36(3)39-6-8-41(9-7-39)57-37(4)66-34-82-57)49-28-52(69(5)68-49)72-24-22-70(23-25-72)31-38-16-19-71(20-17-38)44-12-10-40(11-13-44)42-26-46-47(30-65-58(46)64-29-42)56(77)54-48(62)14-15-50(55(54)63)75(83(80)81)73-21-18-43(61)32-73/h6-15,26,28-30,34-36,38,43,45,51,53,76H,16-25,27,31-33H2,1-5H3,(H,64,65)(H,67,78)(H,80,81)/p-1/t36-,43+,45+,51-,53+/m0/s1.

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

5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole has a molecular weight of 1174.41 g/mol, XLogP of 8.08, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 156579491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156579491 — identifiers, structure, computed properties (public domain)

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