1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C21H24FN5O2 — CID 92597470

IUPAC1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F
InChIInChI=1S/C21H24FN5O2/c1-29-18-5-4-14(11-17(18)22)12-19(28)26-9-6-15(13-26)20-16-3-2-8-24-21(16)27(25-20)10-7-23/h2-5,8,11,15H,6-7,9-10,12-13,23H2,1H3/t15-/m1/s1
InChIKeyRRYHRRIFQDFWSQ-OAHLLOKOSA-N
MW397.45 g/mol
LogP2.10
Rot. Bonds6

About 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 92597470) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID92597470
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F
InChIInChI=1S/C21H24FN5O2/c1-29-18-5-4-14(11-17(18)22)12-19(28)26-9-6-15(13-26)20-16-3-2-8-24-21(16)27(25-20)10-7-23/h2-5,8,11,15H,6-7,9-10,12-13,23H2,1H3/t15-/m1/s1
InChIKeyRRYHRRIFQDFWSQ-OAHLLOKOSA-N
XLogP2.10
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 92594708
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
2-[3-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92594575
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
7-[(3R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92597472
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 110242261
2-[3-[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92600530
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557578
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 92597470) is 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F.
What is the InChIKey of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is RRYHRRIFQDFWSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-29-18-5-4-14(11-17(18)22)12-19(28)26-9-6-15(13-26)20-16-3-2-8-24-21(16)27(25-20)10-7-23/h2-5,8,11,15H,6-7,9-10,12-13,23H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 397.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 92597470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).