6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C21H23F2N3O2 — CID 171808500

IUPAC6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3cccc(F)c3F)C1)C2
InChIInChI=1S/C21H23F2N3O2/c1-12-13(2)21(28)24(3)18-11-26(10-15(12)18)19(27)7-14-8-25(9-14)17-6-4-5-16(22)20(17)23/h4-6,14H,7-11H2,1-3H3
InChIKeyAYIIZRDCEYVFEP-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.65
Rot. Bonds3

About 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808500) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808500
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3cccc(F)c3F)C1)C2
InChIInChI=1S/C21H23F2N3O2/c1-12-13(2)21(28)24(3)18-11-26(10-15(12)18)19(27)7-14-8-25(9-14)17-6-4-5-16(22)20(17)23/h4-6,14H,7-11H2,1-3H3
InChIKeyAYIIZRDCEYVFEP-UHFFFAOYSA-N
XLogP2.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808500) is 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3cccc(F)c3F)C1)C2.
What is the InChIKey of 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is AYIIZRDCEYVFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-12-13(2)21(28)24(3)18-11-26(10-15(12)18)19(27)7-14-8-25(9-14)17-6-4-5-16(22)20(17)23/h4-6,14H,7-11H2,1-3H3.
What are the key properties of 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 387.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).