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

C21H19F2N5O3 — CID 156811226

IUPAC3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C(c1cnc2c(ccn2-c2cncc(N3CCOC3=O)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H19F2N5O3/c22-21(23)2-5-26(6-3-21)19(29)15-9-14-1-4-27(18(14)25-11-15)16-10-17(13-24-12-16)28-7-8-31-20(28)30/h1,4,9-13H,2-3,5-8H2
InChIKeyVHBBWTUYJNOQRM-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.25
Rot. Bonds3

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

3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 156811226) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID156811226
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C(c1cnc2c(ccn2-c2cncc(N3CCOC3=O)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H19F2N5O3/c22-21(23)2-5-26(6-3-21)19(29)15-9-14-1-4-27(18(14)25-11-15)16-10-17(13-24-12-16)28-7-8-31-20(28)30/h1,4,9-13H,2-3,5-8H2
InChIKeyVHBBWTUYJNOQRM-UHFFFAOYSA-N
XLogP3.25
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-3-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one (CID 156811226) is 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one is O=C(c1cnc2c(ccn2-c2cncc(N3CCOC3=O)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is VHBBWTUYJNOQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c22-21(23)2-5-26(6-3-21)19(29)15-9-14-1-4-27(18(14)25-11-15)16-10-17(13-24-12-16)28-7-8-31-20(28)30/h1,4,9-13H,2-3,5-8H2.
What are the key properties of 3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 427.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 156811226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).