2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C48H52Cl4F6N12O2 — CID 134225292

IUPAC2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC([C@@H]8CCCN(CCO)C8)C7)nc65)CN(CCO)C4)C3)nc21
InChIInChI=1S/C48H52Cl4F6N12O2/c1-26(34-6-4-32(49)15-36(34)51)69-45-41(43(63-69)47(53,54)55)59-17-39(61-45)68-24-31(25-68)29-13-27(19-66(21-29)10-12-72)14-38(35-7-5-33(50)16-37(35)52)70-46-42(44(64-70)48(56,57)58)60-18-40(62-46)67-22-30(23-67)28-3-2-8-65(20-28)9-11-71/h4-7,15-18,26-31,38,71-72H,2-3,8-14,19-25H2,1H3/t26-,27?,28-,29+,38-/m1/s1
InChIKeyXESAARHZDJXWNI-CYTHJVEDSA-N
MW1084.83 g/mol
LogP9.41
Rot. Bonds14

About 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 134225292) has the molecular formula C48H52Cl4F6N12O2 and a molecular weight of 1084.83 g/mol. Its IUPAC name is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
PubChem CID134225292
Molecular FormulaC48H52Cl4F6N12O2
Molecular Weight1084.83 g/mol
Exact Mass1082.30
IUPAC Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC([C@@H]8CCCN(CCO)C8)C7)nc65)CN(CCO)C4)C3)nc21
InChIInChI=1S/C48H52Cl4F6N12O2/c1-26(34-6-4-32(49)15-36(34)51)69-45-41(43(63-69)47(53,54)55)59-17-39(61-45)68-24-31(25-68)29-13-27(19-66(21-29)10-12-72)14-38(35-7-5-33(50)16-37(35)52)70-46-42(44(64-70)48(56,57)58)60-18-40(62-46)67-22-30(23-67)28-3-2-8-65(20-28)9-11-71/h4-7,15-18,26-31,38,71-72H,2-3,8-14,19-25H2,1H3/t26-,27?,28-,29+,38-/m1/s1
InChIKeyXESAARHZDJXWNI-CYTHJVEDSA-N
XLogP9.41
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.83
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 134225292) is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC([C@@H]8CCCN(CCO)C8)C7)nc65)CN(CCO)C4)C3)nc21.
What is the InChIKey of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The InChIKey is XESAARHZDJXWNI-CYTHJVEDSA-N. The full InChI is InChI=1S/C48H52Cl4F6N12O2/c1-26(34-6-4-32(49)15-36(34)51)69-45-41(43(63-69)47(53,54)55)59-17-39(61-45)68-24-31(25-68)29-13-27(19-66(21-29)10-12-72)14-38(35-7-5-33(50)16-37(35)52)70-46-42(44(64-70)48(56,57)58)60-18-40(62-46)67-22-30(23-67)28-3-2-8-65(20-28)9-11-71/h4-7,15-18,26-31,38,71-72H,2-3,8-14,19-25H2,1H3/t26-,27?,28-,29+,38-/m1/s1.
What are the key properties of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 1084.83 g/mol, XLogP of 9.41, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 134225292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).