4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C14H19F3N4O2 — CID 136951653

IUPAC4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESC[C@H](c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)[C@@H]1CCCNC1
InChIInChI=1S/C14H19F3N4O2/c1-7(8-3-2-4-18-6-8)11-10-12(21-20-11)19-9(22)5-13(10,23)14(15,16)17/h7-8,18,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,8+,13?/m0/s1
InChIKeyOAAJKWFSSIJPKL-IBTRTHPESA-N
MW332.33 g/mol
LogP1.60
Rot. Bonds2

About 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951653) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951653
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESC[C@H](c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)[C@@H]1CCCNC1
InChIInChI=1S/C14H19F3N4O2/c1-7(8-3-2-4-18-6-8)11-10-12(21-20-11)19-9(22)5-13(10,23)14(15,16)17/h7-8,18,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,8+,13?/m0/s1
InChIKeyOAAJKWFSSIJPKL-IBTRTHPESA-N
XLogP1.60
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951653) is 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is C[C@H](c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)[C@@H]1CCCNC1.
What is the InChIKey of 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is OAAJKWFSSIJPKL-IBTRTHPESA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-7(8-3-2-4-18-6-8)11-10-12(21-20-11)19-9(22)5-13(10,23)14(15,16)17/h7-8,18,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,8+,13?/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 332.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).