3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one

C22H16F2N4O — CID 173297141

IUPAC3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one
SMILESNC=C(C(=O)c1c[nH]c2ncc(-c3ccc(N)cc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C22H16F2N4O/c23-19-3-1-2-15(20(19)24)17(9-25)21(29)18-11-28-22-16(18)8-13(10-27-22)12-4-6-14(26)7-5-12/h1-11H,25-26H2,(H,27,28)
InChIKeyZQMJIRZEIJRLOZ-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.27
Rot. Bonds4

About 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one

3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one (PubChem CID 173297141) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one
PubChem CID173297141
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one
SMILESNC=C(C(=O)c1c[nH]c2ncc(-c3ccc(N)cc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C22H16F2N4O/c23-19-3-1-2-15(20(19)24)17(9-25)21(29)18-11-28-22-16(18)8-13(10-27-22)12-4-6-14(26)7-5-12/h1-11H,25-26H2,(H,27,28)
InChIKeyZQMJIRZEIJRLOZ-UHFFFAOYSA-N
XLogP4.27
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one (CID 173297141) is 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one is NC=C(C(=O)c1c[nH]c2ncc(-c3ccc(N)cc3)cc12)c1cccc(F)c1F.
What is the InChIKey of 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one?
The InChIKey is ZQMJIRZEIJRLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c23-19-3-1-2-15(20(19)24)17(9-25)21(29)18-11-28-22-16(18)8-13(10-27-22)12-4-6-14(26)7-5-12/h1-11H,25-26H2,(H,27,28).
What are the key properties of 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one?
3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one has a molecular weight of 390.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 173297141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).