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

C26H24ClF2N5O — CID 19485086

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H24ClF2N5O/c1-17-25-20(18-5-7-19(28)8-6-18)9-10-30-26(25)34(31-17)16-24(35)33-13-11-32(12-14-33)15-21-22(27)3-2-4-23(21)29/h2-10H,11-16H2,1H3
InChIKeyVLGSHFRYPMUYRE-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.68
Rot. Bonds5

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

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19485086) has the molecular formula C26H24ClF2N5O and a molecular weight of 495.96 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID19485086
Molecular FormulaC26H24ClF2N5O
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H24ClF2N5O/c1-17-25-20(18-5-7-19(28)8-6-18)9-10-30-26(25)34(31-17)16-24(35)33-13-11-32(12-14-33)15-21-22(27)3-2-4-23(21)29/h2-10H,11-16H2,1H3
InChIKeyVLGSHFRYPMUYRE-UHFFFAOYSA-N
XLogP4.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19487033
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
CID 19489351
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485340
2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19506135
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19485194
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 19485264
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19487314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 19485086) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is VLGSHFRYPMUYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O/c1-17-25-20(18-5-7-19(28)8-6-18)9-10-30-26(25)34(31-17)16-24(35)33-13-11-32(12-14-33)15-21-22(27)3-2-4-23(21)29/h2-10H,11-16H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 495.96 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).