5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

C13H11F2N3O3 — CID 114608833

IUPAC5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(NC(=O)c2cccn2CC(F)F)c1
InChIInChI=1S/C13H11F2N3O3/c14-11(15)7-18-3-1-2-10(18)12(19)17-9-4-8(13(20)21)5-16-6-9/h1-6,11H,7H2,(H,17,19)(H,20,21)
InChIKeyAVZAEESSUDGAKJ-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.10
Rot. Bonds5

About 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 114608833) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID114608833
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(NC(=O)c2cccn2CC(F)F)c1
InChIInChI=1S/C13H11F2N3O3/c14-11(15)7-18-3-1-2-10(18)12(19)17-9-4-8(13(20)21)5-16-6-9/h1-6,11H,7H2,(H,17,19)(H,20,21)
InChIKeyAVZAEESSUDGAKJ-UHFFFAOYSA-N
XLogP2.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 354316
CID 354316
CID 2736289
CID 2736289
CID 2050103
CID 2050103
CID 2050105
CID 2050105
CID 2050101
CID 2050101
CID 258810
CID 258810
CID 20275393
CID 20275393
CID 118420829
CID 118420829
CID 15185418
CID 15185418
CID 49797965
CID 49797965
CID 46231920
CID 46231920
CID 22266154
CID 22266154

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 114608833) is 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1cncc(NC(=O)c2cccn2CC(F)F)c1.
What is the InChIKey of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is AVZAEESSUDGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-11(15)7-18-3-1-2-10(18)12(19)17-9-4-8(13(20)21)5-16-6-9/h1-6,11H,7H2,(H,17,19)(H,20,21).
What are the key properties of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).