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

C21H23F3N4O2 — CID 171808656

IUPAC1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H23F3N4O2/c1-12-13(2)20(30)26(3)17-11-28(10-16(12)17)19(29)6-14-8-27(9-14)15-4-5-25-18(7-15)21(22,23)24/h4-5,7,14H,6,8-11H2,1-3H3
InChIKeyLRJXIFAWTMJAEI-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.78
Rot. Bonds3

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

1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808656) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808656
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H23F3N4O2/c1-12-13(2)20(30)26(3)17-11-28(10-16(12)17)19(29)6-14-8-27(9-14)15-4-5-25-18(7-15)21(22,23)24/h4-5,7,14H,6,8-11H2,1-3H3
InChIKeyLRJXIFAWTMJAEI-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808466
4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 171808532
3-chloro-6-[2-[1-(2-methoxy-4-pyridinyl)azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 174288867
3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808454
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
3-chloro-1,4-dimethyl-6-[2-(1-pyridazin-4-ylazetidin-3-yl)acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808561
1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 171808818
6-[2-[1-[5-cyclopropyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808552
1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione
CID 176901095
1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 175711179
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]ethanone
CID 172891519
6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane
CID 171808606

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808656) is 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is LRJXIFAWTMJAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-12-13(2)20(30)26(3)17-11-28(10-16(12)17)19(29)6-14-8-27(9-14)15-4-5-25-18(7-15)21(22,23)24/h4-5,7,14H,6,8-11H2,1-3H3.
What are the key properties of 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 420.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).