1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide

C24H28Cl2FN7O — CID 134324797

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(F)C3)nc21
InChIInChI=1S/C24H28Cl2FN7O/c1-14(16-6-5-15(25)11-17(16)26)34-24-22(21(31-34)23(28)35)29-12-20(30-24)33-10-7-19(18(27)13-33)32-8-3-2-4-9-32/h5-6,11-12,14,18-19H,2-4,7-10,13H2,1H3,(H2,28,35)
InChIKeyRHVCYIUCDZPACM-UHFFFAOYSA-N
MW520.44 g/mol
LogP4.24
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide (PubChem CID 134324797) has the molecular formula C24H28Cl2FN7O and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
PubChem CID134324797
Molecular FormulaC24H28Cl2FN7O
Molecular Weight520.44 g/mol
Exact Mass519.17
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(F)C3)nc21
InChIInChI=1S/C24H28Cl2FN7O/c1-14(16-6-5-15(25)11-17(16)26)34-24-22(21(31-34)23(28)35)29-12-20(30-24)33-10-7-19(18(27)13-33)32-8-3-2-4-9-32/h5-6,11-12,14,18-19H,2-4,7-10,13H2,1H3,(H2,28,35)
InChIKeyRHVCYIUCDZPACM-UHFFFAOYSA-N
XLogP4.24
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide (CID 134324797) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide is CC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(F)C3)nc21.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide?
The InChIKey is RHVCYIUCDZPACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN7O/c1-14(16-6-5-15(25)11-17(16)26)34-24-22(21(31-34)23(28)35)29-12-20(30-24)33-10-7-19(18(27)13-33)32-8-3-2-4-9-32/h5-6,11-12,14,18-19H,2-4,7-10,13H2,1H3,(H2,28,35).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide has a molecular weight of 520.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide is sourced from PubChem (CID 134324797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).