methyl 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]-2-formylbenzoate

C43H44F3N7O7S — CID 162741864

IUPACmethyl 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]-2-formylbenzoate
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=O
InChIInChI=1S/C43H44F3N7O7S/c1-60-42(56)33-7-6-32(20-29(33)25-54)51-14-11-43(57,12-15-51)26-50-16-18-52(19-17-50)31-4-2-27(3-5-31)28-21-34-35(23-48-41(34)47-22-28)40(55)38-36(45)8-9-37(39(38)46)49-61(58,59)53-13-10-30(44)24-53/h2-9,20-23,25,30,49,57H,10-19,24,26H2,1H3,(H,47,48)/t30-/m1/s1
InChIKeyGBVPIEUKIOVVNG-SSEXGKCCSA-N
MW859.93 g/mol
LogP5.19
Rot. Bonds12

About methyl 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]-2-formylbenzoate

methyl 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]-2-formylbenzoate (PubChem CID 162741864) has the molecular formula C43H44F3N7O7S and a molecular weight of 859.93 g/mol. Its IUPAC name is methyl 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]-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 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]-2-formylbenzoate
PubChem CID162741864
Molecular FormulaC43H44F3N7O7S
Molecular Weight859.93 g/mol
Exact Mass859.30
IUPAC Namemethyl 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]-2-formylbenzoate
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=O
InChIInChI=1S/C43H44F3N7O7S/c1-60-42(56)33-7-6-32(20-29(33)25-54)51-14-11-43(57,12-15-51)26-50-16-18-52(19-17-50)31-4-2-27(3-5-31)28-21-34-35(23-48-41(34)47-22-28)40(55)38-36(45)8-9-37(39(38)46)49-61(58,59)53-13-10-30(44)24-53/h2-9,20-23,25,30,49,57H,10-19,24,26H2,1H3,(H,47,48)/t30-/m1/s1
InChIKeyGBVPIEUKIOVVNG-SSEXGKCCSA-N
XLogP5.19
TPSA168.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.93
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 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]-2-formylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 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]-2-formylbenzoate?
The IUPAC name of methyl 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]-2-formylbenzoate (CID 162741864) is methyl 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]-2-formylbenzoate.
What is the SMILES notation for methyl 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]-2-formylbenzoate?
The canonical SMILES for methyl 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]-2-formylbenzoate 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=O.
What is the InChIKey of methyl 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]-2-formylbenzoate?
The InChIKey is GBVPIEUKIOVVNG-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H44F3N7O7S/c1-60-42(56)33-7-6-32(20-29(33)25-54)51-14-11-43(57,12-15-51)26-50-16-18-52(19-17-50)31-4-2-27(3-5-31)28-21-34-35(23-48-41(34)47-22-28)40(55)38-36(45)8-9-37(39(38)46)49-61(58,59)53-13-10-30(44)24-53/h2-9,20-23,25,30,49,57H,10-19,24,26H2,1H3,(H,47,48)/t30-/m1/s1.
What are the key properties of methyl 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]-2-formylbenzoate?
methyl 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]-2-formylbenzoate has a molecular weight of 859.93 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-2-formylbenzoate is sourced from PubChem (CID 162741864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).