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

C24H26Cl2FN7 — CID 134325278

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCCC4)C(F)C3)nc21
InChIInChI=1S/C24H26Cl2FN7/c1-15(17-6-5-16(25)11-18(17)26)34-24-23(20(12-28)31-34)29-13-22(30-24)33-10-7-21(19(27)14-33)32-8-3-2-4-9-32/h5-6,11,13,15,19,21H,2-4,7-10,14H2,1H3
InChIKeyRPIUWDUUKZGNET-UHFFFAOYSA-N
MW502.43 g/mol
LogP5.02
Rot. Bonds4

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134325278) has the molecular formula C24H26Cl2FN7 and a molecular weight of 502.43 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-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134325278
Molecular FormulaC24H26Cl2FN7
Molecular Weight502.43 g/mol
Exact Mass501.16
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCCC4)C(F)C3)nc21
InChIInChI=1S/C24H26Cl2FN7/c1-15(17-6-5-16(25)11-18(17)26)34-24-23(20(12-28)31-34)29-13-22(30-24)33-10-7-21(19(27)14-33)32-8-3-2-4-9-32/h5-6,11,13,15,19,21H,2-4,7-10,14H2,1H3
InChIKeyRPIUWDUUKZGNET-UHFFFAOYSA-N
XLogP5.02
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
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-carbonitrile?
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-carbonitrile (CID 134325278) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile.
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-carbonitrile?
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-carbonitrile is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)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-carbonitrile?
The InChIKey is RPIUWDUUKZGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN7/c1-15(17-6-5-16(25)11-18(17)26)34-24-23(20(12-28)31-34)29-13-22(30-24)33-10-7-21(19(27)14-33)32-8-3-2-4-9-32/h5-6,11,13,15,19,21H,2-4,7-10,14H2,1H3.
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-carbonitrile?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 502.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 134325278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).