1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one

C22H23F4N5O — CID 92631616

IUPAC1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESNc1[nH]nc2nc(C3CCN(C(=O)CCCc4ccc(F)cc4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H23F4N5O/c23-15-6-4-13(5-7-15)2-1-3-18(32)31-10-8-14(9-11-31)17-12-16(22(24,25)26)19-20(27)29-30-21(19)28-17/h4-7,12,14H,1-3,8-11H2,(H3,27,28,29,30)
InChIKeyHPORILNEGPXBDW-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one

1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 92631616) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID92631616
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESNc1[nH]nc2nc(C3CCN(C(=O)CCCc4ccc(F)cc4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H23F4N5O/c23-15-6-4-13(5-7-15)2-1-3-18(32)31-10-8-14(9-11-31)17-12-16(22(24,25)26)19-20(27)29-30-21(19)28-17/h4-7,12,14H,1-3,8-11H2,(H3,27,28,29,30)
InChIKeyHPORILNEGPXBDW-UHFFFAOYSA-N
XLogP4.43
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95840082
[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 92630595
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662
2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 92630729
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 92624445
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95820069
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
4-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 90539912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one (CID 92631616) is 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one is Nc1[nH]nc2nc(C3CCN(C(=O)CCCc4ccc(F)cc4)CC3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is HPORILNEGPXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O/c23-15-6-4-13(5-7-15)2-1-3-18(32)31-10-8-14(9-11-31)17-12-16(22(24,25)26)19-20(27)29-30-21(19)28-17/h4-7,12,14H,1-3,8-11H2,(H3,27,28,29,30).
What are the key properties of 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 449.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 92631616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).