1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone

C20H20FN3O2 — CID 90412008

IUPAC1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)C3)cc12
InChIInChI=1S/C20H20FN3O2/c1-12(25)24-8-6-13(11-24)18-10-17-15(5-7-22-20(17)23-18)16-9-14(21)3-4-19(16)26-2/h3-5,7,9-10,13H,6,8,11H2,1-2H3,(H,22,23)
InChIKeyUIQDJWKGZQQWKJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.71
Rot. Bonds3

About 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone

1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 90412008) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID90412008
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)C3)cc12
InChIInChI=1S/C20H20FN3O2/c1-12(25)24-8-6-13(11-24)18-10-17-15(5-7-22-20(17)23-18)16-9-14(21)3-4-19(16)26-2/h3-5,7,9-10,13H,6,8,11H2,1-2H3,(H,22,23)
InChIKeyUIQDJWKGZQQWKJ-UHFFFAOYSA-N
XLogP3.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone (CID 90412008) is 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)C3)cc12.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is UIQDJWKGZQQWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12(25)24-8-6-13(11-24)18-10-17-15(5-7-22-20(17)23-18)16-9-14(21)3-4-19(16)26-2/h3-5,7,9-10,13H,6,8,11H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone?
1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90412008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).