N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide
C56H66F3N11O6S — CID 146547861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)C(NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(=O)N1C[C@H](O)CC1c1ncc(Cc2ccccc2)[nH]1
InChIInChI=1S/C56H66F3N11O6S/c1-56(2,3)52(55(74)70-33-42(71)27-47(70)54-61-29-40(63-54)25-35-7-5-4-6-8-35)64-48(72)34-67-23-21-66(22-24-67)31-36-15-18-68(19-16-36)41-11-9-37(10-12-41)38-26-43-44(30-62-53(43)60-28-38)51(73)49-45(58)13-14-46(50(49)59)65-77(75,76)69-20-17-39(57)32-69/h4-14,26,28-30,36,39,42,47,52,65,71H,15-25,27,31-34H2,1-3H3,(H,60,62)(H,61,63)(H,64,72)/t39-,42-,47?,52?/m1/s1
InChIKeyHHWCGOUIPKRSFS-RCGAJYOPSA-N
MW1078.28 g/mol
LogP6.45
Rot. Bonds16
About N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide
N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 146547861) has the molecular formula C56H66F3N11O6S and a molecular weight of 1078.28 g/mol. Its IUPAC name is N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide |
|---|---|
| PubChem CID | 146547861 |
| Molecular Formula | C56H66F3N11O6S |
| Molecular Weight | 1078.28 g/mol |
| Exact Mass | 1077.49 |
| IUPAC Name | N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide |
| SMILES | CC(C)(C)C(NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(=O)N1C[C@H](O)CC1c1ncc(Cc2ccccc2)[nH]1 |
| InChI | InChI=1S/C56H66F3N11O6S/c1-56(2,3)52(55(74)70-33-42(71)27-47(70)54-61-29-40(63-54)25-35-7-5-4-6-8-35)64-48(72)34-67-23-21-66(22-24-67)31-36-15-18-68(19-16-36)41-11-9-37(10-12-41)38-26-43-44(30-62-53(43)60-28-38)51(73)49-45(58)13-14-46(50(49)59)65-77(75,76)69-20-17-39(57)32-69/h4-14,26,28-30,36,39,42,47,52,65,71H,15-25,27,31-34H2,1-3H3,(H,60,62)(H,61,63)(H,64,72)/t39-,42-,47?,52?/m1/s1 |
| InChIKey | HHWCGOUIPKRSFS-RCGAJYOPSA-N |
| XLogP | 6.45 |
| TPSA | 203.20 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1078.28 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide (CID 146547861) is N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide is CC(C)(C)C(NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(=O)N1C[C@H](O)CC1c1ncc(Cc2ccccc2)[nH]1.
What is the InChIKey of N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is HHWCGOUIPKRSFS-RCGAJYOPSA-N. The full InChI is InChI=1S/C56H66F3N11O6S/c1-56(2,3)52(55(74)70-33-42(71)27-47(70)54-61-29-40(63-54)25-35-7-5-4-6-8-35)64-48(72)34-67-23-21-66(22-24-67)31-36-15-18-68(19-16-36)41-11-9-37(10-12-41)38-26-43-44(30-62-53(43)60-28-38)51(73)49-45(58)13-14-46(50(49)59)65-77(75,76)69-20-17-39(57)32-69/h4-14,26,28-30,36,39,42,47,52,65,71H,15-25,27,31-34H2,1-3H3,(H,60,62)(H,61,63)(H,64,72)/t39-,42-,47?,52?/m1/s1.
What are the key properties of N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide?
N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 1078.28 g/mol, XLogP of 6.45, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 146547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146547861 — identifiers, structure, computed properties (public domain)
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