[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C20H22FN5O2 — CID 136507809

IUPAC[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CCC[C@@H](CN)C3)c12
InChIInChI=1S/C20H22FN5O2/c1-11-18-15(20(28)26-6-2-3-12(9-22)10-26)8-17(23-19(18)25-24-11)14-5-4-13(27)7-16(14)21/h4-5,7-8,12,27H,2-3,6,9-10,22H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyLRCHZCQODZUKRC-LBPRGKRZSA-N
MW383.43 g/mol
LogP2.59
Rot. Bonds3

About [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 136507809) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID136507809
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CCC[C@@H](CN)C3)c12
InChIInChI=1S/C20H22FN5O2/c1-11-18-15(20(28)26-6-2-3-12(9-22)10-26)8-17(23-19(18)25-24-11)14-5-4-13(27)7-16(14)21/h4-5,7-8,12,27H,2-3,6,9-10,22H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyLRCHZCQODZUKRC-LBPRGKRZSA-N
XLogP2.59
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 136507809) is [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CCC[C@@H](CN)C3)c12.
What is the InChIKey of [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is LRCHZCQODZUKRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-11-18-15(20(28)26-6-2-3-12(9-22)10-26)8-17(23-19(18)25-24-11)14-5-4-13(27)7-16(14)21/h4-5,7-8,12,27H,2-3,6,9-10,22H2,1H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
[(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 383.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)piperidin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 136507809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).