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

C80H94Cl6F9N21O5S2 — CID 134225200

IUPACN-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CC(CC(c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC(C9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C80H94Cl6F9N21O5S2/c1-43(2)77(117)96-15-19-109-32-46(22-49(35-109)52-39-112(40-52)65-29-97-68-71(78(87,88)89)105-114(74(68)102-65)45(5)57-12-9-54(81)26-60(57)84)24-63(58-13-10-55(82)27-61(58)85)115-76-70(73(106-115)80(93,94)95)99-31-67(104-76)113-41-53(42-113)50-23-47(33-110(36-50)21-17-101-123(120,121)44(3)4)25-64(59-14-11-56(83)28-62(59)86)116-75-69(72(107-116)79(90,91)92)98-30-66(103-75)111-37-51(38-111)48-8-7-18-108(34-48)20-16-100-122(6,118)119/h9-14,26-31,43-53,63-64,100-101H,7-8,15-25,32-42H2,1-6H3,(H,96,117)
InChIKeyHBSHUQZTADKHLW-UHFFFAOYSA-N
MW1877.61 g/mol
LogP14.60
Rot. Bonds29

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

N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide (PubChem CID 134225200) has the molecular formula C80H94Cl6F9N21O5S2 and a molecular weight of 1877.61 g/mol. Its IUPAC name is N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
PubChem CID134225200
Molecular FormulaC80H94Cl6F9N21O5S2
Molecular Weight1877.61 g/mol
Exact Mass1873.52
IUPAC NameN-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CC(CC(c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC(C9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C80H94Cl6F9N21O5S2/c1-43(2)77(117)96-15-19-109-32-46(22-49(35-109)52-39-112(40-52)65-29-97-68-71(78(87,88)89)105-114(74(68)102-65)45(5)57-12-9-54(81)26-60(57)84)24-63(58-13-10-55(82)27-61(58)85)115-76-70(73(106-115)80(93,94)95)99-31-67(104-76)113-41-53(42-113)50-23-47(33-110(36-50)21-17-101-123(120,121)44(3)4)25-64(59-14-11-56(83)28-62(59)86)116-75-69(72(107-116)79(90,91)92)98-30-66(103-75)111-37-51(38-111)48-8-7-18-108(34-48)20-16-100-122(6,118)119/h9-14,26-31,43-53,63-64,100-101H,7-8,15-25,32-42H2,1-6H3,(H,96,117)
InChIKeyHBSHUQZTADKHLW-UHFFFAOYSA-N
XLogP14.60
TPSA271.68 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.61
LogP ≤ 514.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide (CID 134225200) is N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CC(CC(c6ccc(Cl)cc6Cl)n6nc(C(F)(F)F)c7ncc(N8CC(C9CCCN(CCNS(C)(=O)=O)C9)C8)nc76)CN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The InChIKey is HBSHUQZTADKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H94Cl6F9N21O5S2/c1-43(2)77(117)96-15-19-109-32-46(22-49(35-109)52-39-112(40-52)65-29-97-68-71(78(87,88)89)105-114(74(68)102-65)45(5)57-12-9-54(81)26-60(57)84)24-63(58-13-10-55(82)27-61(58)85)115-76-70(73(106-115)80(93,94)95)99-31-67(104-76)113-41-53(42-113)50-23-47(33-110(36-50)21-17-101-123(120,121)44(3)4)25-64(59-14-11-56(83)28-62(59)86)116-75-69(72(107-116)79(90,91)92)98-30-66(103-75)111-37-51(38-111)48-8-7-18-108(34-48)20-16-100-122(6,118)119/h9-14,26-31,43-53,63-64,100-101H,7-8,15-25,32-42H2,1-6H3,(H,96,117).
What are the key properties of N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide has a molecular weight of 1877.61 g/mol, XLogP of 14.60, 29 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(2,4-dichlorophenyl)-2-[6-[3-[5-[2-(2,4-dichlorophenyl)-2-[6-[3-[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-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 134225200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).