1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

C21H19F4N3O3 — CID 146936111

IUPAC1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C(CN1C(=O)Cc2ncc(-c3cc(OCCF)cc(C(F)(F)F)c3)cc21)N1CCC1
InChIInChI=1S/C21H19F4N3O3/c22-2-5-31-16-7-13(6-15(9-16)21(23,24)25)14-8-18-17(26-11-14)10-19(29)28(18)12-20(30)27-3-1-4-27/h6-9,11H,1-5,10,12H2
InChIKeyAFYPHCSHITZROM-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 146936111) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID146936111
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C(CN1C(=O)Cc2ncc(-c3cc(OCCF)cc(C(F)(F)F)c3)cc21)N1CCC1
InChIInChI=1S/C21H19F4N3O3/c22-2-5-31-16-7-13(6-15(9-16)21(23,24)25)14-8-18-17(26-11-14)10-19(29)28(18)12-20(30)27-3-1-4-27/h6-9,11H,1-5,10,12H2
InChIKeyAFYPHCSHITZROM-UHFFFAOYSA-N
XLogP3.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 146936111) is 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is O=C(CN1C(=O)Cc2ncc(-c3cc(OCCF)cc(C(F)(F)F)c3)cc21)N1CCC1.
What is the InChIKey of 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is AFYPHCSHITZROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c22-2-5-31-16-7-13(6-15(9-16)21(23,24)25)14-8-18-17(26-11-14)10-19(29)28(18)12-20(30)27-3-1-4-27/h6-9,11H,1-5,10,12H2.
What are the key properties of 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 437.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-yl)-2-oxoethyl]-6-[3-(2-fluoroethoxy)-5-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 146936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).