1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone

C24H23ClFN5O2 — CID 19482207

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccco3)c12
InChIInChI=1S/C24H23ClFN5O2/c1-16-23-17(21-6-3-13-33-21)7-8-27-24(23)31(28-16)15-22(32)30-11-9-29(10-12-30)14-18-19(25)4-2-5-20(18)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJBVUVQGYFKKZDB-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.14
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19482207) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID19482207
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccco3)c12
InChIInChI=1S/C24H23ClFN5O2/c1-16-23-17(21-6-3-13-33-21)7-8-27-24(23)31(28-16)15-22(32)30-11-9-29(10-12-30)14-18-19(25)4-2-5-20(18)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJBVUVQGYFKKZDB-UHFFFAOYSA-N
XLogP4.14
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 19482207) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccco3)c12.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is JBVUVQGYFKKZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-16-23-17(21-6-3-13-33-21)7-8-27-24(23)31(28-16)15-22(32)30-11-9-29(10-12-30)14-18-19(25)4-2-5-20(18)26/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 467.93 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19482207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).