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

C49H57Cl4F3N12O3 — CID 158382261

IUPAC1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESCC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCO)C4)C3)nc21
InChIInChI=1S/C25H30Cl2N6O2.C24H27Cl2F3N6O/c1-15(20-6-5-19(26)10-21(20)27)33-25-24(23(30-33)16(2)35)28-11-22(29-25)32-13-18(14-32)17-4-3-7-31(12-17)8-9-34;1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h5-6,10-11,15,17-18,34H,3-4,7-9,12-14H2,1-2H3;4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t15-,17+;14-,15-/m11/s1
InChIKeyGVYBQMJCQGALNR-NKRXQOJLSA-N
MW1060.88 g/mol
LogP8.99
Rot. Bonds13

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

1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 158382261) has the molecular formula C49H57Cl4F3N12O3 and a molecular weight of 1060.88 g/mol. Its IUPAC name is 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
PubChem CID158382261
Molecular FormulaC49H57Cl4F3N12O3
Molecular Weight1060.88 g/mol
Exact Mass1058.34
IUPAC Name1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESCC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCO)C4)C3)nc21
InChIInChI=1S/C25H30Cl2N6O2.C24H27Cl2F3N6O/c1-15(20-6-5-19(26)10-21(20)27)33-25-24(23(30-33)16(2)35)28-11-22(29-25)32-13-18(14-32)17-4-3-7-31(12-17)8-9-34;1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h5-6,10-11,15,17-18,34H,3-4,7-9,12-14H2,1-2H3;4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t15-,17+;14-,15-/m11/s1
InChIKeyGVYBQMJCQGALNR-NKRXQOJLSA-N
XLogP8.99
TPSA157.69 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.88
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Related Compounds

Flx475
CID 134210715
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
CID 134225259
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]-N-methylpyrazolo[3,4-b]pyrazine-3-carboxamide
CID 156010350
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]-N,N-dimethylpyrazolo[3,4-b]pyrazine-3-carboxamide
CID 156012782
US10246462, Example 25
CID 134324797
US10246462, Example 27
CID 134325048
US10246462, Example 6
CID 134325139
2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 134210718
2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 134210720
(2S)-1-[(3R)-3-[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-ol
CID 134210901
1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 134210905
1-[3-[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-ol
CID 134210909

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 158382261) is 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is CC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCO)C4)C3)nc21.
What is the InChIKey of 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The InChIKey is GVYBQMJCQGALNR-NKRXQOJLSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2.C24H27Cl2F3N6O/c1-15(20-6-5-19(26)10-21(20)27)33-25-24(23(30-33)16(2)35)28-11-22(29-25)32-13-18(14-32)17-4-3-7-31(12-17)8-9-34;1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h5-6,10-11,15,17-18,34H,3-4,7-9,12-14H2,1-2H3;4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t15-,17+;14-,15-/m11/s1.
What are the key properties of 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 1060.88 g/mol, XLogP of 8.99, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 158382261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).