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

C79H89Cl6F9N20O3 — CID 134225490

IUPACN-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide
SMILESCC(=O)N[C@H](C)CN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CCCN(C[C@H](C)O)C5)C4)nc32)C[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(C[C@H](C)NC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C79H89Cl6F9N20O3/c1-40(98-44(5)116)26-107-29-46(16-49(32-107)52-36-110(37-52)65-23-95-68-71(77(86,87)88)103-112(74(68)100-65)43(4)57-12-9-54(80)20-60(57)83)19-64(59-14-11-56(82)22-62(59)85)114-76-70(73(105-114)79(92,93)94)97-25-67(102-76)111-38-53(39-111)50-17-47(30-108(33-50)27-41(2)99-45(6)117)18-63(58-13-10-55(81)21-61(58)84)113-75-69(72(104-113)78(89,90)91)96-24-66(101-75)109-34-51(35-109)48-8-7-15-106(31-48)28-42(3)115/h9-14,20-25,40-43,46-53,63-64,115H,7-8,15-19,26-39H2,1-6H3,(H,98,116)(H,99,117)/t40-,41+,42-,43+,46?,47?,48-,49-,50-,63+,64+/m0/s1
InChIKeyKBWNRKLKQZTMFR-ZPUUCVRGSA-N
MW1750.42 g/mol
LogP15.38
Rot. Bonds24

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

N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide (PubChem CID 134225490) has the molecular formula C79H89Cl6F9N20O3 and a molecular weight of 1750.42 g/mol. Its IUPAC name is N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide
PubChem CID134225490
Molecular FormulaC79H89Cl6F9N20O3
Molecular Weight1750.42 g/mol
Exact Mass1746.54
IUPAC NameN-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide
SMILESCC(=O)N[C@H](C)CN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CCCN(C[C@H](C)O)C5)C4)nc32)C[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(C[C@H](C)NC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C79H89Cl6F9N20O3/c1-40(98-44(5)116)26-107-29-46(16-49(32-107)52-36-110(37-52)65-23-95-68-71(77(86,87)88)103-112(74(68)100-65)43(4)57-12-9-54(80)20-60(57)83)19-64(59-14-11-56(82)22-62(59)85)114-76-70(73(105-114)79(92,93)94)97-25-67(102-76)111-38-53(39-111)50-17-47(30-108(33-50)27-41(2)99-45(6)117)18-63(58-13-10-55(81)21-61(58)84)113-75-69(72(104-113)78(89,90)91)96-24-66(101-75)109-34-51(35-109)48-8-7-15-106(31-48)28-42(3)115/h9-14,20-25,40-43,46-53,63-64,115H,7-8,15-19,26-39H2,1-6H3,(H,98,116)(H,99,117)/t40-,41+,42-,43+,46?,47?,48-,49-,50-,63+,64+/m0/s1
InChIKeyKBWNRKLKQZTMFR-ZPUUCVRGSA-N
XLogP15.38
TPSA228.67 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.42
LogP ≤ 515.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide (CID 134225490) is N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide is CC(=O)N[C@H](C)CN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC([C@H]5CCCN(C[C@H](C)O)C5)C4)nc32)C[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(C[C@H](C)NC(C)=O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide?
The InChIKey is KBWNRKLKQZTMFR-ZPUUCVRGSA-N. The full InChI is InChI=1S/C79H89Cl6F9N20O3/c1-40(98-44(5)116)26-107-29-46(16-49(32-107)52-36-110(37-52)65-23-95-68-71(77(86,87)88)103-112(74(68)100-65)43(4)57-12-9-54(80)20-60(57)83)19-64(59-14-11-56(82)22-62(59)85)114-76-70(73(105-114)79(92,93)94)97-25-67(102-76)111-38-53(39-111)50-17-47(30-108(33-50)27-41(2)99-45(6)117)18-63(58-13-10-55(81)21-61(58)84)113-75-69(72(104-113)78(89,90)91)96-24-66(101-75)109-34-51(35-109)48-8-7-15-106(31-48)28-42(3)115/h9-14,20-25,40-43,46-53,63-64,115H,7-8,15-19,26-39H2,1-6H3,(H,98,116)(H,99,117)/t40-,41+,42-,43+,46?,47?,48-,49-,50-,63+,64+/m0/s1.
What are the key properties of N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide?
N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide has a molecular weight of 1750.42 g/mol, XLogP of 15.38, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)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]propan-2-yl]acetamide is sourced from PubChem (CID 134225490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).