3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile

C16H10FN3O — CID 66415245

IUPAC3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=O)c3cccnc32)c(F)c1
InChIInChI=1S/C16H10FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9-10H,8H2
InChIKeyOGRQHVJJONIMRQ-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.91
Rot. Bonds3

About 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile

3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile (PubChem CID 66415245) has the molecular formula C16H10FN3O and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
PubChem CID66415245
Molecular FormulaC16H10FN3O
Molecular Weight279.27 g/mol
Exact Mass279.08
IUPAC Name3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=O)c3cccnc32)c(F)c1
InChIInChI=1S/C16H10FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9-10H,8H2
InChIKeyOGRQHVJJONIMRQ-UHFFFAOYSA-N
XLogP2.91
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile (CID 66415245) is 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cc(C=O)c3cccnc32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The InChIKey is OGRQHVJJONIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9-10H,8H2.
What are the key properties of 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile has a molecular weight of 279.27 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66415245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).