1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

C75H92Cl6N18 — CID 134341378

IUPAC1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9Cl)n9nc(C)c%10ncc(N%11CC[C@H](N%12CCC[C@H]%12C)[C@H](C)C%11)nc%109)C[C@@H]8C)C(C)C7)nc65)C[C@@H]4C)[C@H](C)C3)cnc12
InChIInChI=1S/C75H92Cl6N18/c1-41-36-91(23-19-62(41)94-22-11-12-44(94)4)68-34-83-71-48(8)89-98(74(71)86-68)65(57-17-14-54(77)31-60(57)80)28-52-27-46(6)96(40-52)64-21-25-93(38-43(64)3)69-35-84-72-49(9)90-99(75(72)87-69)66(58-18-15-55(78)32-61(58)81)29-51-26-45(5)95(39-51)63-20-24-92(37-42(63)2)67-33-82-70-47(7)88-97(73(70)85-67)50(10)56-16-13-53(76)30-59(56)79/h13-18,30-35,41-46,50-52,62-66H,11-12,19-29,36-40H2,1-10H3/t41-,42-,43?,44-,45+,46+,50?,51?,52?,62+,63?,64?,65?,66?/m1/s1
InChIKeyDSFIKTSXAOLKOX-MIIVSXIPSA-N
MW1458.40 g/mol
LogP16.47
Rot. Bonds16

About 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 134341378) has the molecular formula C75H92Cl6N18 and a molecular weight of 1458.40 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
PubChem CID134341378
Molecular FormulaC75H92Cl6N18
Molecular Weight1458.40 g/mol
Exact Mass1454.59
IUPAC Name1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9Cl)n9nc(C)c%10ncc(N%11CC[C@H](N%12CCC[C@H]%12C)[C@H](C)C%11)nc%109)C[C@@H]8C)C(C)C7)nc65)C[C@@H]4C)[C@H](C)C3)cnc12
InChIInChI=1S/C75H92Cl6N18/c1-41-36-91(23-19-62(41)94-22-11-12-44(94)4)68-34-83-71-48(8)89-98(74(71)86-68)65(57-17-14-54(77)31-60(57)80)28-52-27-46(6)96(40-52)64-21-25-93(38-43(64)3)69-35-84-72-49(9)90-99(75(72)87-69)66(58-18-15-55(78)32-61(58)81)29-51-26-45(5)95(39-51)63-20-24-92(37-42(63)2)67-33-82-70-47(7)88-97(73(70)85-67)50(10)56-16-13-53(76)30-59(56)79/h13-18,30-35,41-46,50-52,62-66H,11-12,19-29,36-40H2,1-10H3/t41-,42-,43?,44-,45+,46+,50?,51?,52?,62+,63?,64?,65?,66?/m1/s1
InChIKeyDSFIKTSXAOLKOX-MIIVSXIPSA-N
XLogP16.47
TPSA150.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.40
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (CID 134341378) is 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9Cl)n9nc(C)c%10ncc(N%11CC[C@H](N%12CCC[C@H]%12C)[C@H](C)C%11)nc%109)C[C@@H]8C)C(C)C7)nc65)C[C@@H]4C)[C@H](C)C3)cnc12.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is DSFIKTSXAOLKOX-MIIVSXIPSA-N. The full InChI is InChI=1S/C75H92Cl6N18/c1-41-36-91(23-19-62(41)94-22-11-12-44(94)4)68-34-83-71-48(8)89-98(74(71)86-68)65(57-17-14-54(77)31-60(57)80)28-52-27-46(6)96(40-52)64-21-25-93(38-43(64)3)69-35-84-72-49(9)90-99(75(72)87-69)66(58-18-15-55(78)32-61(58)81)29-51-26-45(5)95(39-51)63-20-24-92(37-42(63)2)67-33-82-70-47(7)88-97(73(70)85-67)50(10)56-16-13-53(76)30-59(56)79/h13-18,30-35,41-46,50-52,62-66H,11-12,19-29,36-40H2,1-10H3/t41-,42-,43?,44-,45+,46+,50?,51?,52?,62+,63?,64?,65?,66?/m1/s1.
What are the key properties of 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 1458.40 g/mol, XLogP of 16.47, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)-2-[(5S)-1-[(3R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[(2S)-4-[2-(2,4-dichlorophenyl)-2-[3-methyl-6-[(3R,4S)-3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]-2-methylpyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).