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

C20H18F3N3O2 — CID 157262086

IUPAC1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCC1CN(C(=O)CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C20H18F3N3O2/c1-12-9-25(10-12)19(28)11-26-17-6-14(8-24-16(17)7-18(26)27)13-3-2-4-15(5-13)20(21,22)23/h2-6,8,12H,7,9-11H2,1H3
InChIKeyAXOQUJPQDRRCGG-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.13
Rot. Bonds3

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

1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 157262086) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID157262086
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCC1CN(C(=O)CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C20H18F3N3O2/c1-12-9-25(10-12)19(28)11-26-17-6-14(8-24-16(17)7-18(26)27)13-3-2-4-15(5-13)20(21,22)23/h2-6,8,12H,7,9-11H2,1H3
InChIKeyAXOQUJPQDRRCGG-UHFFFAOYSA-N
XLogP3.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 157262086) is 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is CC1CN(C(=O)CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)C1.
What is the InChIKey of 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is AXOQUJPQDRRCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-9-25(10-12)19(28)11-26-17-6-14(8-24-16(17)7-18(26)27)13-3-2-4-15(5-13)20(21,22)23/h2-6,8,12H,7,9-11H2,1H3.
What are the key properties of 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 389.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 157262086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).