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

C23H24FN5O3 — CID 146468979

IUPAC[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone
SMILESCc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CN(C(=O)C1CCCOC1)C2
InChIInChI=1S/C23H24FN5O3/c1-15-21(29(27-26-15)19-7-5-18(24)6-8-19)14-32-22-9-4-16-11-28(12-20(16)25-22)23(30)17-3-2-10-31-13-17/h4-9,17H,2-3,10-14H2,1H3
InChIKeyJWNFKTKJYFBNBJ-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.96
Rot. Bonds5

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

[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone (PubChem CID 146468979) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone
PubChem CID146468979
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone
SMILESCc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CN(C(=O)C1CCCOC1)C2
InChIInChI=1S/C23H24FN5O3/c1-15-21(29(27-26-15)19-7-5-18(24)6-8-19)14-32-22-9-4-16-11-28(12-20(16)25-22)23(30)17-3-2-10-31-13-17/h4-9,17H,2-3,10-14H2,1H3
InChIKeyJWNFKTKJYFBNBJ-UHFFFAOYSA-N
XLogP2.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone?
The IUPAC name of [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone (CID 146468979) is [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone.
What is the SMILES notation for [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone?
The canonical SMILES for [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone is Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CN(C(=O)C1CCCOC1)C2.
What is the InChIKey of [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone?
The InChIKey is JWNFKTKJYFBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-15-21(29(27-26-15)19-7-5-18(24)6-8-19)14-32-22-9-4-16-11-28(12-20(16)25-22)23(30)17-3-2-10-31-13-17/h4-9,17H,2-3,10-14H2,1H3.
What are the key properties of [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone?
[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone has a molecular weight of 437.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-3-yl)methanone is sourced from PubChem (CID 146468979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).