4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline

C13H8F3N3O — CID 158489507

IUPAC4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ccnc3c2C(F)(F)C=N3)c(F)c1
InChIInChI=1S/C13H8F3N3O/c14-8-5-7(17)1-2-9(8)20-10-3-4-18-12-11(10)13(15,16)6-19-12/h1-6H,17H2
InChIKeyJNEWYGRWUAKRJS-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.40
Rot. Bonds2

About 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline

4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline (PubChem CID 158489507) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline
PubChem CID158489507
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ccnc3c2C(F)(F)C=N3)c(F)c1
InChIInChI=1S/C13H8F3N3O/c14-8-5-7(17)1-2-9(8)20-10-3-4-18-12-11(10)13(15,16)6-19-12/h1-6H,17H2
InChIKeyJNEWYGRWUAKRJS-UHFFFAOYSA-N
XLogP3.40
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2-fluorophenoxy)-3-dimethylphosphorylpyridin-2-amine
CID 171509235
4-(4-amino-2-fluorophenoxy)-3-phenylpyridin-2-amine
CID 169150219
4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline
CID 141290842
3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyaniline
CID 155679210
3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyaniline
CID 67471953
4-[(3-chloro-4-pyridinyl)oxy]-3-fluoroaniline
CID 79840437
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
4-(2-aminophenoxy)-3-fluoroaniline
CID 66486737
N-[4-(4-amino-2-fluorophenoxy)-3-chloro-2-pyridinyl]formamide
CID 164738458
4-(4-amino-2-fluorophenoxy)-N-methylpyridin-2-amine
CID 67252307
[4-(4-amino-2-fluorophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methanol
CID 76850851
4-(4-amino-2-fluorophenoxy)-7-methoxyquinolin-6-ol
CID 67522286

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline?
The IUPAC name of 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline (CID 158489507) is 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline.
What is the SMILES notation for 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline?
The canonical SMILES for 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline is Nc1ccc(Oc2ccnc3c2C(F)(F)C=N3)c(F)c1.
What is the InChIKey of 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline?
The InChIKey is JNEWYGRWUAKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-8-5-7(17)1-2-9(8)20-10-3-4-18-12-11(10)13(15,16)6-19-12/h1-6H,17H2.
What are the key properties of 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline?
4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline has a molecular weight of 279.22 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline is sourced from PubChem (CID 158489507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).