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

C25H29Cl2FN6O — CID 134335301

IUPAC1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
SMILESCC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(F)C3)cnc12
InChIInChI=1S/C25H29Cl2FN6O/c1-15(18-7-6-17(26)12-19(18)27)34-25-24(23(31-34)16(2)35)29-13-22(30-25)33-11-8-21(20(28)14-33)32-9-4-3-5-10-32/h6-7,12-13,15,20-21H,3-5,8-11,14H2,1-2H3
InChIKeyUHGSQYSNXIJAFG-UHFFFAOYSA-N
MW519.45 g/mol
LogP5.35
Rot. Bonds5

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

1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone (PubChem CID 134335301) has the molecular formula C25H29Cl2FN6O and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
PubChem CID134335301
Molecular FormulaC25H29Cl2FN6O
Molecular Weight519.45 g/mol
Exact Mass518.18
IUPAC Name1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
SMILESCC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(F)C3)cnc12
InChIInChI=1S/C25H29Cl2FN6O/c1-15(18-7-6-17(26)12-19(18)27)34-25-24(23(31-34)16(2)35)29-13-22(30-25)33-11-8-21(20(28)14-33)32-9-4-3-5-10-32/h6-7,12-13,15,20-21H,3-5,8-11,14H2,1-2H3
InChIKeyUHGSQYSNXIJAFG-UHFFFAOYSA-N
XLogP5.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone?
The IUPAC name of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone (CID 134335301) is 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone?
The canonical SMILES for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone is CC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(F)C3)cnc12.
What is the InChIKey of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone?
The InChIKey is UHGSQYSNXIJAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O/c1-15(18-7-6-17(26)12-19(18)27)34-25-24(23(31-34)16(2)35)29-13-22(30-25)33-11-8-21(20(28)14-33)32-9-4-3-5-10-32/h6-7,12-13,15,20-21H,3-5,8-11,14H2,1-2H3.
What are the key properties of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone?
1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone has a molecular weight of 519.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone is sourced from PubChem (CID 134335301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).