6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H24FN3O2 — CID 129277469

IUPAC6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCN1Cc2nc(N3CC[C@@H](Oc4ccccc4)[C@@H](F)C3)c(C)cc2C1=O
InChIInChI=1S/C21H24FN3O2/c1-3-24-13-18-16(21(24)26)11-14(2)20(23-18)25-10-9-19(17(22)12-25)27-15-7-5-4-6-8-15/h4-8,11,17,19H,3,9-10,12-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyCHMVRCYZFKXPMQ-PKOBYXMFSA-N
MW369.44 g/mol
LogP3.36
Rot. Bonds4

About 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277469) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277469
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCN1Cc2nc(N3CC[C@@H](Oc4ccccc4)[C@@H](F)C3)c(C)cc2C1=O
InChIInChI=1S/C21H24FN3O2/c1-3-24-13-18-16(21(24)26)11-14(2)20(23-18)25-10-9-19(17(22)12-25)27-15-7-5-4-6-8-15/h4-8,11,17,19H,3,9-10,12-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyCHMVRCYZFKXPMQ-PKOBYXMFSA-N
XLogP3.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277469) is 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CCN1Cc2nc(N3CC[C@@H](Oc4ccccc4)[C@@H](F)C3)c(C)cc2C1=O.
What is the InChIKey of 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CHMVRCYZFKXPMQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-3-24-13-18-16(21(24)26)11-14(2)20(23-18)25-10-9-19(17(22)12-25)27-15-7-5-4-6-8-15/h4-8,11,17,19H,3,9-10,12-13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 369.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).