1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C19H18FN5O2 — CID 146469053

IUPAC1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1
InChIInChI=1S/C19H18FN5O2/c1-12-18(25(23-22-12)16-6-4-15(20)5-7-16)11-27-19-8-3-14-9-24(13(2)26)10-17(14)21-19/h3-8H,9-11H2,1-2H3
InChIKeyIGANKKXNZYWZFN-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 146469053) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID146469053
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1
InChIInChI=1S/C19H18FN5O2/c1-12-18(25(23-22-12)16-6-4-15(20)5-7-16)11-27-19-8-3-14-9-24(13(2)26)10-17(14)21-19/h3-8H,9-11H2,1-2H3
InChIKeyIGANKKXNZYWZFN-UHFFFAOYSA-N
XLogP2.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 146469053) is 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1.
What is the InChIKey of 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is IGANKKXNZYWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-12-18(25(23-22-12)16-6-4-15(20)5-7-16)11-27-19-8-3-14-9-24(13(2)26)10-17(14)21-19/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 367.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 146469053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).