N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide

C79H94Cl6F9N21O6S3 — CID 134225291

IUPACN-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CC(C[C@H](c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC([C@H]9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)C[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C79H94Cl6F9N21O6S3/c1-43(2)123(118,119)99-16-20-108-32-46(22-49(35-108)52-39-111(40-52)65-29-95-68-71(77(86,87)88)104-113(74(68)101-65)45(5)57-12-9-54(80)26-60(57)83)25-64(59-14-11-56(82)28-62(59)85)115-76-70(73(106-115)79(92,93)94)97-31-67(103-76)112-41-53(42-112)50-23-47(33-109(36-50)21-17-100-124(120,121)44(3)4)24-63(58-13-10-55(81)27-61(58)84)114-75-69(72(105-114)78(89,90)91)96-30-66(102-75)110-37-51(38-110)48-8-7-18-107(34-48)19-15-98-122(6,116)117/h9-14,26-31,43-53,63-64,98-100H,7-8,15-25,32-42H2,1-6H3/t45-,46?,47?,48+,49-,50+,63-,64-/m1/s1
InChIKeyLHRJTOHDHFAOCN-KQXALDTNSA-N
MW1913.66 g/mol
LogP14.15
Rot. Bonds30

About N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide

N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide (PubChem CID 134225291) has the molecular formula C79H94Cl6F9N21O6S3 and a molecular weight of 1913.66 g/mol. Its IUPAC name is N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
PubChem CID134225291
Molecular FormulaC79H94Cl6F9N21O6S3
Molecular Weight1913.66 g/mol
Exact Mass1909.48
IUPAC NameN-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CC(C[C@H](c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC([C@H]9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)C[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C79H94Cl6F9N21O6S3/c1-43(2)123(118,119)99-16-20-108-32-46(22-49(35-108)52-39-111(40-52)65-29-95-68-71(77(86,87)88)104-113(74(68)101-65)45(5)57-12-9-54(80)26-60(57)83)25-64(59-14-11-56(82)28-62(59)85)115-76-70(73(106-115)79(92,93)94)97-31-67(103-76)112-41-53(42-112)50-23-47(33-109(36-50)21-17-100-124(120,121)44(3)4)24-63(58-13-10-55(81)27-61(58)84)114-75-69(72(105-114)78(89,90)91)96-30-66(102-75)110-37-51(38-110)48-8-7-18-107(34-48)19-15-98-122(6,116)117/h9-14,26-31,43-53,63-64,98-100H,7-8,15-25,32-42H2,1-6H3/t45-,46?,47?,48+,49-,50+,63-,64-/m1/s1
InChIKeyLHRJTOHDHFAOCN-KQXALDTNSA-N
XLogP14.15
TPSA288.75 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.66
LogP ≤ 514.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide (CID 134225291) is N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CC(C[C@H](c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC([C@H]9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)C[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The InChIKey is LHRJTOHDHFAOCN-KQXALDTNSA-N. The full InChI is InChI=1S/C79H94Cl6F9N21O6S3/c1-43(2)123(118,119)99-16-20-108-32-46(22-49(35-108)52-39-111(40-52)65-29-95-68-71(77(86,87)88)104-113(74(68)101-65)45(5)57-12-9-54(80)26-60(57)83)25-64(59-14-11-56(82)28-62(59)85)115-76-70(73(106-115)79(92,93)94)97-31-67(103-76)112-41-53(42-112)50-23-47(33-109(36-50)21-17-100-124(120,121)44(3)4)24-63(58-13-10-55(81)27-61(58)84)114-75-69(72(105-114)78(89,90)91)96-30-66(102-75)110-37-51(38-110)48-8-7-18-107(34-48)19-15-98-122(6,116)117/h9-14,26-31,43-53,63-64,98-100H,7-8,15-25,32-42H2,1-6H3/t45-,46?,47?,48+,49-,50+,63-,64-/m1/s1.
What are the key properties of N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide has a molecular weight of 1913.66 g/mol, XLogP of 14.15, 30 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[2-(methanesulfonamido)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide is sourced from PubChem (CID 134225291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).