1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H32Cl2F3N7O3 — CID 134324814

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2cnc3c(C(N)=O)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31Cl2N7O.C2HF3O2/c1-15-14-33(11-8-20(15)32-9-4-3-5-10-32)21-13-29-23-22(24(28)35)31-34(25(23)30-21)16(2)18-7-6-17(26)12-19(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H2,28,35);(H,6,7)/t15?,16-,20?;/m1./s1
InChIKeyJTINHOGIIQVYJE-KCLAPGSNSA-N
MW630.50 g/mol
LogP5.18
Rot. Bonds5

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134324814) has the molecular formula C27H32Cl2F3N7O3 and a molecular weight of 630.50 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134324814
Molecular FormulaC27H32Cl2F3N7O3
Molecular Weight630.50 g/mol
Exact Mass629.19
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2cnc3c(C(N)=O)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31Cl2N7O.C2HF3O2/c1-15-14-33(11-8-20(15)32-9-4-3-5-10-32)21-13-29-23-22(24(28)35)31-34(25(23)30-21)16(2)18-7-6-17(26)12-19(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H2,28,35);(H,6,7)/t15?,16-,20?;/m1./s1
InChIKeyJTINHOGIIQVYJE-KCLAPGSNSA-N
XLogP5.18
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134324814) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1CN(c2cnc3c(C(N)=O)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTINHOGIIQVYJE-KCLAPGSNSA-N. The full InChI is InChI=1S/C25H31Cl2N7O.C2HF3O2/c1-15-14-33(11-8-20(15)32-9-4-3-5-10-32)21-13-29-23-22(24(28)35)31-34(25(23)30-21)16(2)18-7-6-17(26)12-19(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H2,28,35);(H,6,7)/t15?,16-,20?;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134324814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).