1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C21H22F3N5O2 — CID 95840082

IUPAC1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-31-13-7-5-12(6-8-13)10-17(30)29-9-3-2-4-16(29)15-11-14(21(22,23)24)18-19(25)27-28-20(18)26-15/h5-8,11,16H,2-4,9-10H2,1H3,(H3,25,26,27,28)/t16-/m0/s1
InChIKeyGZPBANQNSHHALC-INIZCTEOSA-N
MW433.43 g/mol
LogP3.86
Rot. Bonds4

About 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 95840082) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID95840082
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-31-13-7-5-12(6-8-13)10-17(30)29-9-3-2-4-16(29)15-11-14(21(22,23)24)18-19(25)27-28-20(18)26-15/h5-8,11,16H,2-4,9-10H2,1H3,(H3,25,26,27,28)/t16-/m0/s1
InChIKeyGZPBANQNSHHALC-INIZCTEOSA-N
XLogP3.86
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone 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

1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 92618462
1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264719
2-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 92631041
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
N-cyclopentyl-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 110268950
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-cyclohexylethanone
CID 110264584
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
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-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
1-[(2R)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95818210
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95836966

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 95840082) is 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)cc1.
What is the InChIKey of 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is GZPBANQNSHHALC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-31-13-7-5-12(6-8-13)10-17(30)29-9-3-2-4-16(29)15-11-14(21(22,23)24)18-19(25)27-28-20(18)26-15/h5-8,11,16H,2-4,9-10H2,1H3,(H3,25,26,27,28)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 433.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 95840082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).