3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C19H21FN4O2 — CID 129277612

IUPAC3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CC[C@@H](Oc3cccnc3)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C19H21FN4O2/c1-2-12-8-14-16(10-22-19(14)25)23-18(12)24-7-5-17(15(20)11-24)26-13-4-3-6-21-9-13/h3-4,6,8-9,15,17H,2,5,7,10-11H2,1H3,(H,22,25)/t15-,17+/m0/s1
InChIKeyQPTDKTKCRVJJDC-DOTOQJQBSA-N
MW356.40 g/mol
LogP2.28
Rot. Bonds4

About 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277612) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277612
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CC[C@@H](Oc3cccnc3)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C19H21FN4O2/c1-2-12-8-14-16(10-22-19(14)25)23-18(12)24-7-5-17(15(20)11-24)26-13-4-3-6-21-9-13/h3-4,6,8-9,15,17H,2,5,7,10-11H2,1H3,(H,22,25)/t15-,17+/m0/s1
InChIKeyQPTDKTKCRVJJDC-DOTOQJQBSA-N
XLogP2.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277612) is 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CCc1cc2c(nc1N1CC[C@@H](Oc3cccnc3)[C@@H](F)C1)CNC2=O.
What is the InChIKey of 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QPTDKTKCRVJJDC-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-2-12-8-14-16(10-22-19(14)25)23-18(12)24-7-5-17(15(20)11-24)26-13-4-3-6-21-9-13/h3-4,6,8-9,15,17H,2,5,7,10-11H2,1H3,(H,22,25)/t15-,17+/m0/s1.
What are the key properties of 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 356.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).