1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

C21H23F3N4O2 — CID 140830624

IUPAC1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCOCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H23F3N4O2/c1-13-5-15(12-30-2)26-18-11-28(10-17(13)18)20(29)6-14-8-27(9-14)16-3-4-25-19(7-16)21(22,23)24/h3-5,7,14H,6,8-12H2,1-2H3
InChIKeyOTUOXGZVIWSELJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 140830624) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID140830624
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCOCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H23F3N4O2/c1-13-5-15(12-30-2)26-18-11-28(10-17(13)18)20(29)6-14-8-27(9-14)16-3-4-25-19(7-16)21(22,23)24/h3-5,7,14H,6,8-12H2,1-2H3
InChIKeyOTUOXGZVIWSELJ-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 140830624) is 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is COCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is OTUOXGZVIWSELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13-5-15(12-30-2)26-18-11-28(10-17(13)18)20(29)6-14-8-27(9-14)16-3-4-25-19(7-16)21(22,23)24/h3-5,7,14H,6,8-12H2,1-2H3.
What are the key properties of 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 420.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 140830624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).