N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide

C52H58Cl4F6N14O2 — CID 134225512

IUPACN-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](CC5C[C@@H](C6CN(c7cnc8c(C(F)(F)F)nn([C@H](C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCNC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C52H58Cl4F6N14O2/c1-28(38-8-6-36(53)17-40(38)55)75-49-45(47(69-75)51(57,58)59)65-19-43(67-49)74-26-35(27-74)33-15-31(21-72(23-33)14-11-64-30(3)78)16-42(39-9-7-37(54)18-41(39)56)76-50-46(48(70-76)52(60,61)62)66-20-44(68-50)73-24-34(25-73)32-5-4-12-71(22-32)13-10-63-29(2)77/h6-9,17-20,28,31-35,42H,4-5,10-16,21-27H2,1-3H3,(H,63,77)(H,64,78)/t28-,31?,32-,33-,42-/m1/s1
InChIKeyQOHWGYGMAPFOJS-KURXKVAWSA-N
MW1166.93 g/mol
LogP9.70
Rot. Bonds16

About N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide

N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (PubChem CID 134225512) has the molecular formula C52H58Cl4F6N14O2 and a molecular weight of 1166.93 g/mol. Its IUPAC name is N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
PubChem CID134225512
Molecular FormulaC52H58Cl4F6N14O2
Molecular Weight1166.93 g/mol
Exact Mass1164.35
IUPAC NameN-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](CC5C[C@@H](C6CN(c7cnc8c(C(F)(F)F)nn([C@H](C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCNC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C52H58Cl4F6N14O2/c1-28(38-8-6-36(53)17-40(38)55)75-49-45(47(69-75)51(57,58)59)65-19-43(67-49)74-26-35(27-74)33-15-31(21-72(23-33)14-11-64-30(3)78)16-42(39-9-7-37(54)18-41(39)56)76-50-46(48(70-76)52(60,61)62)66-20-44(68-50)73-24-34(25-73)32-5-4-12-71(22-32)13-10-63-29(2)77/h6-9,17-20,28,31-35,42H,4-5,10-16,21-27H2,1-3H3,(H,63,77)(H,64,78)/t28-,31?,32-,33-,42-/m1/s1
InChIKeyQOHWGYGMAPFOJS-KURXKVAWSA-N
XLogP9.70
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.93
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (CID 134225512) is N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](CC5C[C@@H](C6CN(c7cnc8c(C(F)(F)F)nn([C@H](C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCNC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The InChIKey is QOHWGYGMAPFOJS-KURXKVAWSA-N. The full InChI is InChI=1S/C52H58Cl4F6N14O2/c1-28(38-8-6-36(53)17-40(38)55)75-49-45(47(69-75)51(57,58)59)65-19-43(67-49)74-26-35(27-74)33-15-31(21-72(23-33)14-11-64-30(3)78)16-42(39-9-7-37(54)18-41(39)56)76-50-46(48(70-76)52(60,61)62)66-20-44(68-50)73-24-34(25-73)32-5-4-12-71(22-32)13-10-63-29(2)77/h6-9,17-20,28,31-35,42H,4-5,10-16,21-27H2,1-3H3,(H,63,77)(H,64,78)/t28-,31?,32-,33-,42-/m1/s1.
What are the key properties of N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide has a molecular weight of 1166.93 g/mol, XLogP of 9.70, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[1-[1-[(1R)-2-[(5S)-1-(2-acetamidoethyl)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 134225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).