(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C16H9F2N3O — CID 87561537

IUPAC(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESC#Cc1ccnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c12
InChIInChI=1S/C16H9F2N3O/c1-2-8-5-6-20-16-12(8)9(7-21-16)15(22)13-10(17)3-4-11(19)14(13)18/h1,3-7H,19H2,(H,20,21)
InChIKeyZDIJKZSIMDWYCY-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.64
Rot. Bonds2

About (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 87561537) has the molecular formula C16H9F2N3O and a molecular weight of 297.26 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID87561537
Molecular FormulaC16H9F2N3O
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESC#Cc1ccnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c12
InChIInChI=1S/C16H9F2N3O/c1-2-8-5-6-20-16-12(8)9(7-21-16)15(22)13-10(17)3-4-11(19)14(13)18/h1,3-7H,19H2,(H,20,21)
InChIKeyZDIJKZSIMDWYCY-UHFFFAOYSA-N
XLogP2.64
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 87561537) is (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is C#Cc1ccnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c12.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is ZDIJKZSIMDWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O/c1-2-8-5-6-20-16-12(8)9(7-21-16)15(22)13-10(17)3-4-11(19)14(13)18/h1,3-7H,19H2,(H,20,21).
What are the key properties of (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 297.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 87561537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).