methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

C52H59Cl4F6N13O4S — CID 134225201

IUPACmethyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(CC5CC(C6CN(c7cnc8c(C(F)(F)F)nn(C(C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCCS(C)(=O)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C52H59Cl4F6N13O4S/c1-29(37-9-7-35(53)18-39(37)55)74-48-44(46(68-74)51(57,58)59)64-20-42(66-48)73-27-34(28-73)32-16-30(22-71(24-32)13-5-15-80(3,77)78)17-41(38-10-8-36(54)19-40(38)56)75-49-45(47(69-75)52(60,61)62)65-21-43(67-49)72-25-33(26-72)31-6-4-12-70(23-31)14-11-63-50(76)79-2/h7-10,18-21,29-34,41H,4-6,11-17,22-28H2,1-3H3,(H,63,76)
InChIKeyAKNZUEPYIGVCAW-UHFFFAOYSA-N
MW1218.00 g/mol
LogP10.22
Rot. Bonds17

About methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 134225201) has the molecular formula C52H59Cl4F6N13O4S and a molecular weight of 1218.00 g/mol. Its IUPAC name is methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
PubChem CID134225201
Molecular FormulaC52H59Cl4F6N13O4S
Molecular Weight1218.00 g/mol
Exact Mass1215.32
IUPAC Namemethyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(CC5CC(C6CN(c7cnc8c(C(F)(F)F)nn(C(C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCCS(C)(=O)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C52H59Cl4F6N13O4S/c1-29(37-9-7-35(53)18-39(37)55)74-48-44(46(68-74)51(57,58)59)64-20-42(66-48)73-27-34(28-73)32-16-30(22-71(24-32)13-5-15-80(3,77)78)17-41(38-10-8-36(54)19-40(38)56)75-49-45(47(69-75)52(60,61)62)65-21-43(67-49)72-25-33(26-72)31-6-4-12-70(23-31)14-11-63-50(76)79-2/h7-10,18-21,29-34,41H,4-6,11-17,22-28H2,1-3H3,(H,63,76)
InChIKeyAKNZUEPYIGVCAW-UHFFFAOYSA-N
XLogP10.22
TPSA172.63 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.00
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (CID 134225201) is methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(CC5CC(C6CN(c7cnc8c(C(F)(F)F)nn(C(C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCCS(C)(=O)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is AKNZUEPYIGVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59Cl4F6N13O4S/c1-29(37-9-7-35(53)18-39(37)55)74-48-44(46(68-74)51(57,58)59)64-20-42(66-48)73-27-34(28-73)32-16-30(22-71(24-32)13-5-15-80(3,77)78)17-41(38-10-8-36(54)19-40(38)56)75-49-45(47(69-75)52(60,61)62)65-21-43(67-49)72-25-33(26-72)31-6-4-12-70(23-31)14-11-63-50(76)79-2/h7-10,18-21,29-34,41H,4-6,11-17,22-28H2,1-3H3,(H,63,76).
What are the key properties of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 1218.00 g/mol, XLogP of 10.22, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(3-methylsulfonylpropyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 134225201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).