4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

C54H68Cl4F3N13O — CID 134341279

IUPAC4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CCCC8CCN)C(C)C7)nc65)CC4CCC(O)C(F)(F)F)C(C)C3)cnc12
InChIInChI=1S/C54H68Cl4F3N13O/c1-30-27-69(19-15-44(30)71-18-6-7-38(71)14-17-62)49-26-64-51-33(4)68-74(53(51)66-49)46(41-12-9-37(56)24-43(41)58)22-35-21-39(10-13-47(75)54(59,60)61)72(29-35)45-16-20-70(28-31(45)2)48-25-63-50-32(3)67-73(52(50)65-48)34(5)40-11-8-36(55)23-42(40)57/h8-9,11-12,23-26,30-31,34-35,38-39,44-47,75H,6-7,10,13-22,27-29,62H2,1-5H3
InChIKeySMILHPVPNRGWDE-UHFFFAOYSA-N
MW1114.03 g/mol
LogP11.12
Rot. Bonds15

About 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 134341279) has the molecular formula C54H68Cl4F3N13O and a molecular weight of 1114.03 g/mol. Its IUPAC name is 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID134341279
Molecular FormulaC54H68Cl4F3N13O
Molecular Weight1114.03 g/mol
Exact Mass1111.44
IUPAC Name4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CCCC8CCN)C(C)C7)nc65)CC4CCC(O)C(F)(F)F)C(C)C3)cnc12
InChIInChI=1S/C54H68Cl4F3N13O/c1-30-27-69(19-15-44(30)71-18-6-7-38(71)14-17-62)49-26-64-51-33(4)68-74(53(51)66-49)46(41-12-9-37(56)24-43(41)58)22-35-21-39(10-13-47(75)54(59,60)61)72(29-35)45-16-20-70(28-31(45)2)48-25-63-50-32(3)67-73(52(50)65-48)34(5)40-11-8-36(55)23-42(40)57/h8-9,11-12,23-26,30-31,34-35,38-39,44-47,75H,6-7,10,13-22,27-29,62H2,1-5H3
InChIKeySMILHPVPNRGWDE-UHFFFAOYSA-N
XLogP11.12
TPSA146.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.03
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (CID 134341279) is 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CCCC8CCN)C(C)C7)nc65)CC4CCC(O)C(F)(F)F)C(C)C3)cnc12.
What is the InChIKey of 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is SMILHPVPNRGWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68Cl4F3N13O/c1-30-27-69(19-15-44(30)71-18-6-7-38(71)14-17-62)49-26-64-51-33(4)68-74(53(51)66-49)46(41-12-9-37(56)24-43(41)58)22-35-21-39(10-13-47(75)54(59,60)61)72(29-35)45-16-20-70(28-31(45)2)48-25-63-50-32(3)67-73(52(50)65-48)34(5)40-11-8-36(55)23-42(40)57/h8-9,11-12,23-26,30-31,34-35,38-39,44-47,75H,6-7,10,13-22,27-29,62H2,1-5H3.
What are the key properties of 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 1114.03 g/mol, XLogP of 11.12, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 134341279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).