2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone

C26H25FN4O — CID 19485194

IUPAC2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCCC2c2ccccc2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H25FN4O/c1-18-25-22(19-10-12-21(27)13-11-19)14-15-28-26(25)31(29-18)17-24(32)30-16-6-5-9-23(30)20-7-3-2-4-8-20/h2-4,7-8,10-15,23H,5-6,9,16-17H2,1H3
InChIKeyXIGNFJZEMPVEGT-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.30
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone (PubChem CID 19485194) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
PubChem CID19485194
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCCC2c2ccccc2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H25FN4O/c1-18-25-22(19-10-12-21(27)13-11-19)14-15-28-26(25)31(29-18)17-24(32)30-16-6-5-9-23(30)20-7-3-2-4-8-20/h2-4,7-8,10-15,23H,5-6,9,16-17H2,1H3
InChIKeyXIGNFJZEMPVEGT-UHFFFAOYSA-N
XLogP5.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19504006
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19484881
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
CID 131912952
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19484958
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
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
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 131938463
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
3-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119952236
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[4-(furan-2-yl)pyrimidin-2-yl]acetamide
CID 19485101

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone (CID 19485194) is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone is Cc1nn(CC(=O)N2CCCCC2c2ccccc2)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The InChIKey is XIGNFJZEMPVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-18-25-22(19-10-12-21(27)13-11-19)14-15-28-26(25)31(29-18)17-24(32)30-16-6-5-9-23(30)20-7-3-2-4-8-20/h2-4,7-8,10-15,23H,5-6,9,16-17H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone has a molecular weight of 428.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 19485194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).