3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one

C20H18F2N6O3 — CID 170795124

IUPAC3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cn2)NO1
InChIInChI=1S/C20H18F2N6O3/c21-20(22)4-7-27(8-5-20)18(29)13-9-12-3-6-28(17(12)24-10-13)14-1-2-15(23-11-14)16-25-19(30)31-26-16/h1-3,6,9-11,16,26H,4-5,7-8H2,(H,25,30)
InChIKeyYPOADROLYJQATL-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.53
Rot. Bonds3

About 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one

3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 170795124) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one
PubChem CID170795124
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cn2)NO1
InChIInChI=1S/C20H18F2N6O3/c21-20(22)4-7-27(8-5-20)18(29)13-9-12-3-6-28(17(12)24-10-13)14-1-2-15(23-11-14)16-25-19(30)31-26-16/h1-3,6,9-11,16,26H,4-5,7-8H2,(H,25,30)
InChIKeyYPOADROLYJQATL-UHFFFAOYSA-N
XLogP2.53
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one (CID 170795124) is 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2ccc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cn2)NO1.
What is the InChIKey of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is YPOADROLYJQATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c21-20(22)4-7-27(8-5-20)18(29)13-9-12-3-6-28(17(12)24-10-13)14-1-2-15(23-11-14)16-25-19(30)31-26-16/h1-3,6,9-11,16,26H,4-5,7-8H2,(H,25,30).
What are the key properties of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one?
3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 428.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 170795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).