methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate

C43H43F3N8O6S — CID 162742230

IUPACmethyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(CN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)cc1C#N
InChIInChI=1S/C43H43F3N8O6S/c1-60-42(56)33-7-6-32(20-28(33)22-47)52-14-11-43(57,12-15-52)26-51-16-18-53(19-17-51)31-4-2-27(3-5-31)29-21-34-35(24-49-41(34)48-23-29)40(55)38-36(45)8-9-37(39(38)46)50-61(58,59)54-13-10-30(44)25-54/h2-9,20-21,23-24,30,50,57H,10-19,25-26H2,1H3,(H,48,49)/t30-/m1/s1
InChIKeyURFBELZVEMUTPP-SSEXGKCCSA-N
MW856.93 g/mol
LogP5.25
Rot. Bonds11

About methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate

methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate (PubChem CID 162742230) has the molecular formula C43H43F3N8O6S and a molecular weight of 856.93 g/mol. Its IUPAC name is methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate
PubChem CID162742230
Molecular FormulaC43H43F3N8O6S
Molecular Weight856.93 g/mol
Exact Mass856.30
IUPAC Namemethyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(CN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)cc1C#N
InChIInChI=1S/C43H43F3N8O6S/c1-60-42(56)33-7-6-32(20-28(33)22-47)52-14-11-43(57,12-15-52)26-51-16-18-53(19-17-51)31-4-2-27(3-5-31)29-21-34-35(24-49-41(34)48-23-29)40(55)38-36(45)8-9-37(39(38)46)50-61(58,59)54-13-10-30(44)25-54/h2-9,20-21,23-24,30,50,57H,10-19,25-26H2,1H3,(H,48,49)/t30-/m1/s1
InChIKeyURFBELZVEMUTPP-SSEXGKCCSA-N
XLogP5.25
TPSA175.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.93
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate?
The IUPAC name of methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate (CID 162742230) is methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(O)(CN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate?
The InChIKey is URFBELZVEMUTPP-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H43F3N8O6S/c1-60-42(56)33-7-6-32(20-28(33)22-47)52-14-11-43(57,12-15-52)26-51-16-18-53(19-17-51)31-4-2-27(3-5-31)29-21-34-35(24-49-41(34)48-23-29)40(55)38-36(45)8-9-37(39(38)46)50-61(58,59)54-13-10-30(44)25-54/h2-9,20-21,23-24,30,50,57H,10-19,25-26H2,1H3,(H,48,49)/t30-/m1/s1.
What are the key properties of methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate?
methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate has a molecular weight of 856.93 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]benzoate is sourced from PubChem (CID 162742230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).