5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole

C59H70F3N11O7S2 — CID 175151295

About 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole

5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole (PubChem CID 175151295) has the molecular formula C59H70F3N11O7S2 and a molecular weight of 1166.41 g/mol. Its IUPAC name is 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole
• PubChem CID: 175151295
• Molecular Formula: C59H70F3N11O7S2
• Molecular Weight: 1166.41 g/mol
• Exact Mass: 1165.49
• IUPAC Name: 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole
• SMILES: Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)O)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C
• InChI: InChI=1S/C59H70F3N11O7S2/c1-35-24-39(54-36(2)66-34-81-54)6-7-40(35)27-65-57(77)49-26-44(74)32-72(49)58(78)55(59(3,4)5)67-50(75)33-68-17-14-37(15-18-68)30-69-20-22-70(23-21-69)43-10-8-38(9-11-43)41-25-45-46(29-64-56(45)63-28-41)53(76)51-47(61)12-13-48(52(51)62)73(82(79)80)71-19-16-42(60)31-71/h6-13,24-25,28-29,34,37,42,44,49,55,74H,14-23,26-27,30-33H2,1-5H3,(H,63,64)(H,65,77)(H,67,75)(H,79,80)/t42-,44-,49+,55-/m1/s1
• InChIKey: FUOHWGRSSYJVDF-LZZLNBHDSA-N
• XLogP: 7.02
• TPSA: 210.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.41
LogP ≤ 5	7.02
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-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole?

The IUPAC name of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole (CID 175151295) is 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole.

What is the SMILES notation for 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole?

The canonical SMILES for 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole is Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)O)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C.

What is the InChIKey of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole?

The InChIKey is FUOHWGRSSYJVDF-LZZLNBHDSA-N. The full InChI is InChI=1S/C59H70F3N11O7S2/c1-35-24-39(54-36(2)66-34-81-54)6-7-40(35)27-65-57(77)49-26-44(74)32-72(49)58(78)55(59(3,4)5)67-50(75)33-68-17-14-37(15-18-68)30-69-20-22-70(23-21-69)43-10-8-38(9-11-43)41-25-45-46(29-64-56(45)63-28-41)53(76)51-47(61)12-13-48(52(51)62)73(82(79)80)71-19-16-42(60)31-71/h6-13,24-25,28-29,34,37,42,44,49,55,74H,14-23,26-27,30-33H2,1-5H3,(H,63,64)(H,65,77)(H,67,75)(H,79,80)/t42-,44-,49+,55-/m1/s1.

What are the key properties of 5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole?

5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole has a molecular weight of 1166.41 g/mol, XLogP of 7.02, 17 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-[4-[[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]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 175151295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).