(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol

C50H56Cl4F6N12O — CID 134225468

IUPAC(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
SMILESCC(C)N1CCC[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)O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C50H56Cl4F6N12O/c1-26(2)68-11-5-6-30(21-68)32-22-69(23-32)42-17-62-44-46(50(58,59)60)66-72(48(44)64-42)40(37-10-8-35(52)15-39(37)54)13-29-12-31(20-67(19-29)18-27(3)73)33-24-70(25-33)41-16-61-43-45(49(55,56)57)65-71(47(43)63-41)28(4)36-9-7-34(51)14-38(36)53/h7-10,14-17,26-33,40,73H,5-6,11-13,18-25H2,1-4H3/t27-,28-,29?,30+,31+,40-/m1/s1
InChIKeyONTFXVGUZGZNFS-VKBMQMLRSA-N
MW1096.88 g/mol
LogP11.22
Rot. Bonds13

About (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol

(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (PubChem CID 134225468) has the molecular formula C50H56Cl4F6N12O and a molecular weight of 1096.88 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
PubChem CID134225468
Molecular FormulaC50H56Cl4F6N12O
Molecular Weight1096.88 g/mol
Exact Mass1094.34
IUPAC Name(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
SMILESCC(C)N1CCC[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)O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C50H56Cl4F6N12O/c1-26(2)68-11-5-6-30(21-68)32-22-69(23-32)42-17-62-44-46(50(58,59)60)66-72(48(44)64-42)40(37-10-8-35(52)15-39(37)54)13-29-12-31(20-67(19-29)18-27(3)73)33-24-70(25-33)41-16-61-43-45(49(55,56)57)65-71(47(43)63-41)28(4)36-9-7-34(51)14-38(36)53/h7-10,14-17,26-33,40,73H,5-6,11-13,18-25H2,1-4H3/t27-,28-,29?,30+,31+,40-/m1/s1
InChIKeyONTFXVGUZGZNFS-VKBMQMLRSA-N
XLogP11.22
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.88
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

Flx475
CID 134210715
2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 134211185
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol
CID 134211221
CCR4 antagonist 3
CID 134225255
US10246462, Example 10
CID 134324996
US10246462, Example 31
CID 134325041
[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
CID 134335393
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 156018931
US10246462, Example 46
CID 134325288
US10246462, Example 89
CID 134335371
US10246462, Example 78
CID 134324947
US10246462, Example 36
CID 134325204

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (CID 134225468) is (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is CC(C)N1CCC[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)O)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?
The InChIKey is ONTFXVGUZGZNFS-VKBMQMLRSA-N. The full InChI is InChI=1S/C50H56Cl4F6N12O/c1-26(2)68-11-5-6-30(21-68)32-22-69(23-32)42-17-62-44-46(50(58,59)60)66-72(48(44)64-42)40(37-10-8-35(52)15-39(37)54)13-29-12-31(20-67(19-29)18-27(3)73)33-24-70(25-33)41-16-61-43-45(49(55,56)57)65-71(47(43)63-41)28(4)36-9-7-34(51)14-38(36)53/h7-10,14-17,26-33,40,73H,5-6,11-13,18-25H2,1-4H3/t27-,28-,29?,30+,31+,40-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?
(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol has a molecular weight of 1096.88 g/mol, XLogP of 11.22, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 134225468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).