(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C20H11F2N3O3 — CID 58086738

IUPAC(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C20H11F2N3O3/c21-20(22)27-16-5-1-4-13(18(16)28-20)17(26)15-10-25-19-14(15)7-12(9-24-19)11-3-2-6-23-8-11/h1-10H,(H,24,25)
InChIKeyJJJNGRFNQBTPBS-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.18
Rot. Bonds3

About (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086738) has the molecular formula C20H11F2N3O3 and a molecular weight of 379.32 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086738
Molecular FormulaC20H11F2N3O3
Molecular Weight379.32 g/mol
Exact Mass379.08
IUPAC Name(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C20H11F2N3O3/c21-20(22)27-16-5-1-4-13(18(16)28-20)17(26)15-10-25-19-14(15)7-12(9-24-19)11-3-2-6-23-8-11/h1-10H,(H,24,25)
InChIKeyJJJNGRFNQBTPBS-UHFFFAOYSA-N
XLogP4.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086738) is (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(-c3cccnc3)cc12.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is JJJNGRFNQBTPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N3O3/c21-20(22)27-16-5-1-4-13(18(16)28-20)17(26)15-10-25-19-14(15)7-12(9-24-19)11-3-2-6-23-8-11/h1-10H,(H,24,25).
What are the key properties of (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 379.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).