[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C46H44Cl4F6N12O7 — CID 158426780

IUPAC[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESNC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.O=C(NC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1)OCc1ccccc1.O=C(O)C(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C25H24Cl2N6O3.C17H18Cl2N6O.C2HF3O2.C2HF3O/c26-18-8-4-7-17(20(18)27)21-22-23(32-31-21)29-19(13-28-22)33-11-9-25(15-34,10-12-33)30-24(35)36-14-16-5-2-1-3-6-16;18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25;3-2(4,5)1(6)7;3-2(4,5)1-6/h1-8,13,34H,9-12,14-15H2,(H,30,35)(H,29,31,32);1-3,8,26H,4-7,9,20H2,(H,22,23,24);(H,6,7);1H
InChIKeyJTHLIMIYQLHMIG-UHFFFAOYSA-N
MW1132.73 g/mol
LogP8.58
Rot. Bonds9

About [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 158426780) has the molecular formula C46H44Cl4F6N12O7 and a molecular weight of 1132.73 g/mol. Its IUPAC name is [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
PubChem CID158426780
Molecular FormulaC46H44Cl4F6N12O7
Molecular Weight1132.73 g/mol
Exact Mass1130.21
IUPAC Name[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESNC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.O=C(NC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1)OCc1ccccc1.O=C(O)C(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C25H24Cl2N6O3.C17H18Cl2N6O.C2HF3O2.C2HF3O/c26-18-8-4-7-17(20(18)27)21-22-23(32-31-21)29-19(13-28-22)33-11-9-25(15-34,10-12-33)30-24(35)36-14-16-5-2-1-3-6-16;18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25;3-2(4,5)1(6)7;3-2(4,5)1-6/h1-8,13,34H,9-12,14-15H2,(H,30,35)(H,29,31,32);1-3,8,26H,4-7,9,20H2,(H,22,23,24);(H,6,7);1H
InChIKeyJTHLIMIYQLHMIG-UHFFFAOYSA-N
XLogP8.58
TPSA274.58 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001132.73
LogP ≤ 58.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 132180741
benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311713
benzyl N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]carbamate;(6-chloroimidazo[1,5-a]pyridin-3-yl)methanamine;(5-chloro-2-pyridinyl)hydrazine;methane;2-(phenylmethoxycarbonylamino)acetic acid;hydrobromide
CID 158070394
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
CID 158245521
4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 159391537
benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 162027651
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine
CID 162141512
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methoxypiperidin-4-yl]methyl]carbamate;benzyl N-[(1-methoxycyclohexyl)methyl]carbamate;benzyl N-[(4-methoxypiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methoxypiperidin-4-yl]methanamine;(1-methoxycyclohexyl)methanamine
CID 162170409

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 158426780) is [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is NC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.O=C(NC1(CO)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1)OCc1ccccc1.O=C(O)C(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is JTHLIMIYQLHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3.C17H18Cl2N6O.C2HF3O2.C2HF3O/c26-18-8-4-7-17(20(18)27)21-22-23(32-31-21)29-19(13-28-22)33-11-9-25(15-34,10-12-33)30-24(35)36-14-16-5-2-1-3-6-16;18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25;3-2(4,5)1(6)7;3-2(4,5)1-6/h1-8,13,34H,9-12,14-15H2,(H,30,35)(H,29,31,32);1-3,8,26H,4-7,9,20H2,(H,22,23,24);(H,6,7);1H.
What are the key properties of [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
[4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 1132.73 g/mol, XLogP of 8.58, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;benzyl N-[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158426780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).