N-[(2S)-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 146547863

IUPACN-[(2S)-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@H](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-SZQWGLPTSA-N
MW1078.28 g/mol
LogP6.45
Rot. Bonds16

About N-[(2S)-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-[(2S)-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 146547863) has the molecular formula C56H66F3N11O6S and a molecular weight of 1078.28 g/mol. Its IUPAC name is N-[(2S)-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 NameN-[(2S)-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 CID146547863
Molecular FormulaC56H66F3N11O6S
Molecular Weight1078.28 g/mol
Exact Mass1077.49
IUPAC NameN-[(2S)-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@H](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-SZQWGLPTSA-N
XLogP6.45
TPSA203.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.28
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(2S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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-[(2S)-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 146547863) is N-[(2S)-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-[(2S)-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-[(2S)-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@H](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-[(2S)-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-SZQWGLPTSA-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-[(2S)-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-[(2S)-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-[(2S)-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 146547863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).