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

C20H22FN5O — CID 92558770

IUPAC[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F
InChIInChI=1S/C20H22FN5O/c1-13-4-5-14(11-17(13)21)20(27)25-9-6-15(12-25)18-16-3-2-8-23-19(16)26(24-18)10-7-22/h2-5,8,11,15H,6-7,9-10,12,22H2,1H3/t15-/m1/s1
InChIKeyPQIACJHKCFMTRX-OAHLLOKOSA-N
MW367.43 g/mol
LogP2.47
Rot. Bonds4

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

[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 92558770) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID92558770
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F
InChIInChI=1S/C20H22FN5O/c1-13-4-5-14(11-17(13)21)20(27)25-9-6-15(12-25)18-16-3-2-8-23-19(16)26(24-18)10-7-22/h2-5,8,11,15H,6-7,9-10,12,22H2,1H3/t15-/m1/s1
InChIKeyPQIACJHKCFMTRX-OAHLLOKOSA-N
XLogP2.47
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
N-[2-[3-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550503
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110242237
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 92572077
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560263
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
[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
(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92556502
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 87054244
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 92558770) is [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@@H](c3nn(CCN)c4ncccc34)C2)cc1F.
What is the InChIKey of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is PQIACJHKCFMTRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-13-4-5-14(11-17(13)21)20(27)25-9-6-15(12-25)18-16-3-2-8-23-19(16)26(24-18)10-7-22/h2-5,8,11,15H,6-7,9-10,12,22H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 367.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 92558770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).