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

C56H61F3N11O7S2- — CID 175158672

About 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole (PubChem CID 175158672) has the molecular formula C56H61F3N11O7S2- and a molecular weight of 1121.30 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole
• PubChem CID: 175158672
• Molecular Formula: C56H61F3N11O7S2-
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.42
• IUPAC Name: 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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(OCCN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(N(N8CC[C@@H](F)C8)S(=O)[O-])c7F)c6c5)cc4)CC3)n(C)n2)C(C)C)cc1
• InChI: InChI=1S/C56H62F3N11O7S2/c1-32(2)49(56(74)69-30-41(71)25-47(69)55(73)63-33(3)35-6-8-37(9-7-35)53-34(4)62-31-78-53)45-26-48(65(5)64-45)77-23-22-66-18-20-67(21-19-66)40-12-10-36(11-13-40)38-24-42-43(28-61-54(42)60-27-38)52(72)50-44(58)14-15-46(51(50)59)70(79(75)76)68-17-16-39(57)29-68/h6-15,24,26-28,31-33,39,41,47,49,71H,16-23,25,29-30H2,1-5H3,(H,60,61)(H,63,73)(H,75,76)/p-1/t33-,39+,41+,47-,49+/m0/s1
• InChIKey: YWZVEZGEJMLPCZ-JTNUYZIDSA-M
• XLogP: 7.24
• TPSA: 208.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.30
LogP ≤ 5	7.24
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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole (CID 175158672) is 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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(OCCN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(N(N8CC[C@@H](F)C8)S(=O)[O-])c7F)c6c5)cc4)CC3)n(C)n2)C(C)C)cc1.

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

The InChIKey is YWZVEZGEJMLPCZ-JTNUYZIDSA-M. The full InChI is InChI=1S/C56H62F3N11O7S2/c1-32(2)49(56(74)69-30-41(71)25-47(69)55(73)63-33(3)35-6-8-37(9-7-35)53-34(4)62-31-78-53)45-26-48(65(5)64-45)77-23-22-66-18-20-67(21-19-66)40-12-10-36(11-13-40)38-24-42-43(28-61-54(42)60-27-38)52(72)50-44(58)14-15-46(51(50)59)70(79(75)76)68-17-16-39(57)29-68/h6-15,24,26-28,31-33,39,41,47,49,71H,16-23,25,29-30H2,1-5H3,(H,60,61)(H,63,73)(H,75,76)/p-1/t33-,39+,41+,47-,49+/m0/s1.

What are the key properties of 5-[4-[(1S)-1-[[(2S,4R)-1-[(2R)-2-[5-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole has a molecular weight of 1121.30 g/mol, XLogP of 7.24, 18 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-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1-methylpyrazol-3-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 175158672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).