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

C20H25F3N6O2 — CID 92630601

IUPAC1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESNc1[nH]nc2nc([C@@H]3CCCN(C(=O)CN4CCCCCC4=O)C3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)13-9-14(25-19-17(13)18(24)26-27-19)12-5-4-8-28(10-12)16(31)11-29-7-3-1-2-6-15(29)30/h9,12H,1-8,10-11H2,(H3,24,25,26,27)/t12-/m1/s1
InChIKeyIPQDRVJALJQPHC-GFCCVEGCSA-N
MW438.45 g/mol
LogP2.67
Rot. Bonds3

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

1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 92630601) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID92630601
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESNc1[nH]nc2nc([C@@H]3CCCN(C(=O)CN4CCCCCC4=O)C3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)13-9-14(25-19-17(13)18(24)26-27-19)12-5-4-8-28(10-12)16(31)11-29-7-3-1-2-6-15(29)30/h9,12H,1-8,10-11H2,(H3,24,25,26,27)/t12-/m1/s1
InChIKeyIPQDRVJALJQPHC-GFCCVEGCSA-N
XLogP2.67
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-cyclohexylethanone
CID 110264584
[(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
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
1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264719
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
1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95840082
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-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124997145
1-[2-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110104109
1-[2-oxo-2-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 95761166
1-[2-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 127247469
1-[2-[(3S)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 95768027

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 92630601) is 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is Nc1[nH]nc2nc([C@@H]3CCCN(C(=O)CN4CCCCCC4=O)C3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is IPQDRVJALJQPHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c21-20(22,23)13-9-14(25-19-17(13)18(24)26-27-19)12-5-4-8-28(10-12)16(31)11-29-7-3-1-2-6-15(29)30/h9,12H,1-8,10-11H2,(H3,24,25,26,27)/t12-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 438.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 92630601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).