1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one

C21H21FN4O2 — CID 58216952

IUPAC1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]ccc4c3)cc2N1CC(F)C1CCOCC1
InChIInChI=1S/C21H21FN4O2/c22-17(13-2-5-28-6-3-13)12-26-19-8-16(10-24-18(19)9-20(26)27)15-7-14-1-4-23-21(14)25-11-15/h1,4,7-8,10-11,13,17H,2-3,5-6,9,12H2,(H,23,25)
InChIKeyRLGVEJCZYSZNRA-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one

1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 58216952) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID58216952
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]ccc4c3)cc2N1CC(F)C1CCOCC1
InChIInChI=1S/C21H21FN4O2/c22-17(13-2-5-28-6-3-13)12-26-19-8-16(10-24-18(19)9-20(26)27)15-7-14-1-4-23-21(14)25-11-15/h1,4,7-8,10-11,13,17H,2-3,5-6,9,12H2,(H,23,25)
InChIKeyRLGVEJCZYSZNRA-UHFFFAOYSA-N
XLogP3.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one (CID 58216952) is 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1Cc2ncc(-c3cnc4[nH]ccc4c3)cc2N1CC(F)C1CCOCC1.
What is the InChIKey of 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is RLGVEJCZYSZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17(13-2-5-28-6-3-13)12-26-19-8-16(10-24-18(19)9-20(26)27)15-7-14-1-4-23-21(14)25-11-15/h1,4,7-8,10-11,13,17H,2-3,5-6,9,12H2,(H,23,25).
What are the key properties of 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one?
1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 380.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-2-(oxan-4-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 58216952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).