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

C82H95Cl6F9N20O4S — CID 134225459

IUPACN-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide
SMILESCC(C)C(=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(CCCS(C)(=O)=O)C9)C8)nc76)CN(CCNC(=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/C82H95Cl6F9N20O4S/c1-44(2)78(118)98-16-20-110-33-47(23-50(36-110)53-40-113(41-53)66-30-100-69-72(80(89,90)91)106-115(75(69)103-66)46(5)58-13-10-55(83)27-61(58)86)26-65(60-15-12-57(85)29-63(60)88)117-77-71(74(108-117)82(95,96)97)102-32-68(105-77)114-42-54(43-114)51-24-48(34-111(37-51)21-17-99-79(119)45(3)4)25-64(59-14-11-56(84)28-62(59)87)116-76-70(73(107-116)81(92,93)94)101-31-67(104-76)112-38-52(39-112)49-9-7-18-109(35-49)19-8-22-122(6,120)121/h10-15,27-32,44-54,64-65H,7-9,16-26,33-43H2,1-6H3,(H,98,118)(H,99,119)/t46-,47?,48?,49+,50-,51+,64-,65-/m1/s1
InChIKeyOKEVWPAUEWLVAU-SSBJAQAGSA-N
MW1840.56 g/mol
LogP15.93
Rot. Bonds28

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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide

N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide (PubChem CID 134225459) has the molecular formula C82H95Cl6F9N20O4S and a molecular weight of 1840.56 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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide.

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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide
PubChem CID134225459
Molecular FormulaC82H95Cl6F9N20O4S
Molecular Weight1840.56 g/mol
Exact Mass1836.56
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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide
SMILESCC(C)C(=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(CCCS(C)(=O)=O)C9)C8)nc76)CN(CCNC(=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/C82H95Cl6F9N20O4S/c1-44(2)78(118)98-16-20-110-33-47(23-50(36-110)53-40-113(41-53)66-30-100-69-72(80(89,90)91)106-115(75(69)103-66)46(5)58-13-10-55(83)27-61(58)86)26-65(60-15-12-57(85)29-63(60)88)117-77-71(74(108-117)82(95,96)97)102-32-68(105-77)114-42-54(43-114)51-24-48(34-111(37-51)21-17-99-79(119)45(3)4)25-64(59-14-11-56(84)28-62(59)87)116-76-70(73(107-116)81(92,93)94)101-31-67(104-76)112-38-52(39-112)49-9-7-18-109(35-49)19-8-22-122(6,120)121/h10-15,27-32,44-54,64-65H,7-9,16-26,33-43H2,1-6H3,(H,98,118)(H,99,119)/t46-,47?,48?,49+,50-,51+,64-,65-/m1/s1
InChIKeyOKEVWPAUEWLVAU-SSBJAQAGSA-N
XLogP15.93
TPSA242.58 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.56
LogP ≤ 515.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide 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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide?
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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide (CID 134225459) 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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide.
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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide?
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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide is CC(C)C(=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(CCCS(C)(=O)=O)C9)C8)nc76)CN(CCNC(=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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide?
The InChIKey is OKEVWPAUEWLVAU-SSBJAQAGSA-N. The full InChI is InChI=1S/C82H95Cl6F9N20O4S/c1-44(2)78(118)98-16-20-110-33-47(23-50(36-110)53-40-113(41-53)66-30-100-69-72(80(89,90)91)106-115(75(69)103-66)46(5)58-13-10-55(83)27-61(58)86)26-65(60-15-12-57(85)29-63(60)88)117-77-71(74(108-117)82(95,96)97)102-32-68(105-77)114-42-54(43-114)51-24-48(34-111(37-51)21-17-99-79(119)45(3)4)25-64(59-14-11-56(84)28-62(59)87)116-76-70(73(107-116)81(92,93)94)101-31-67(104-76)112-38-52(39-112)49-9-7-18-109(35-49)19-8-22-122(6,120)121/h10-15,27-32,44-54,64-65H,7-9,16-26,33-43H2,1-6H3,(H,98,118)(H,99,119)/t46-,47?,48?,49+,50-,51+,64-,65-/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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide?
N-[2-[(5S)-3-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide has a molecular weight of 1840.56 g/mol, XLogP of 15.93, 28 rotatable bonds, 2 hydrogen bond donors, and 22 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-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-1-[2-(2-methylpropanoylamino)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]-2-methylpropanamide is sourced from PubChem (CID 134225459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).