3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C22H14F2N4O — CID 135518298

IUPAC3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)c1
InChIInChI=1S/C22H14F2N4O/c23-19-6-2-5-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-3-1-4-14(25)7-12/h1-11H,25H2,(H,26,27)
InChIKeyADVYKFWWOUGXNP-UHFFFAOYSA-N
MW388.38 g/mol
LogP5.41
Rot. Bonds3

About 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 135518298) has the molecular formula C22H14F2N4O and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID135518298
Molecular FormulaC22H14F2N4O
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)c1
InChIInChI=1S/C22H14F2N4O/c23-19-6-2-5-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-3-1-4-14(25)7-12/h1-11H,25H2,(H,26,27)
InChIKeyADVYKFWWOUGXNP-UHFFFAOYSA-N
XLogP5.41
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 135518298) is 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is Nc1cccc(-c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)c1.
What is the InChIKey of 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is ADVYKFWWOUGXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O/c23-19-6-2-5-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-3-1-4-14(25)7-12/h1-11H,25H2,(H,26,27).
What are the key properties of 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 388.38 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 135518298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).