4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one

C20H20FN3O2 — CID 159967487

IUPAC4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESCc1[nH]c2ncc(-c3cccc(N4CCOCC4=O)c3)cc2c1CCF
InChIInChI=1S/C20H20FN3O2/c1-13-17(5-6-21)18-10-15(11-22-20(18)23-13)14-3-2-4-16(9-14)24-7-8-26-12-19(24)25/h2-4,9-11H,5-8,12H2,1H3,(H,22,23)
InChIKeyGREGUSVFKSXEAC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.41
Rot. Bonds4

About 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one

4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one (PubChem CID 159967487) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
PubChem CID159967487
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESCc1[nH]c2ncc(-c3cccc(N4CCOCC4=O)c3)cc2c1CCF
InChIInChI=1S/C20H20FN3O2/c1-13-17(5-6-21)18-10-15(11-22-20(18)23-13)14-3-2-4-16(9-14)24-7-8-26-12-19(24)25/h2-4,9-11H,5-8,12H2,1H3,(H,22,23)
InChIKeyGREGUSVFKSXEAC-UHFFFAOYSA-N
XLogP3.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one (CID 159967487) is 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one is Cc1[nH]c2ncc(-c3cccc(N4CCOCC4=O)c3)cc2c1CCF.
What is the InChIKey of 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The InChIKey is GREGUSVFKSXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-13-17(5-6-21)18-10-15(11-22-20(18)23-13)14-3-2-4-16(9-14)24-7-8-26-12-19(24)25/h2-4,9-11H,5-8,12H2,1H3,(H,22,23).
What are the key properties of 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one has a molecular weight of 353.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 159967487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).