3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C15H9F2N3O — CID 141279866

IUPAC3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(O)c3c(F)cccc3F)c2c1
InChIInChI=1S/C15H9F2N3O/c16-11-2-1-3-12(17)13(11)14(21)10-7-20-15-9(10)4-8(5-18)6-19-15/h1-4,6-7,14,21H,(H,19,20)
InChIKeyUKAHORNJUVOCIL-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.79
Rot. Bonds2

About 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 141279866) has the molecular formula C15H9F2N3O and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID141279866
Molecular FormulaC15H9F2N3O
Molecular Weight285.25 g/mol
Exact Mass285.07
IUPAC Name3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(O)c3c(F)cccc3F)c2c1
InChIInChI=1S/C15H9F2N3O/c16-11-2-1-3-12(17)13(11)14(21)10-7-20-15-9(10)4-8(5-18)6-19-15/h1-4,6-7,14,21H,(H,19,20)
InChIKeyUKAHORNJUVOCIL-UHFFFAOYSA-N
XLogP2.79
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 141279866) is 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(C(O)c3c(F)cccc3F)c2c1.
What is the InChIKey of 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is UKAHORNJUVOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O/c16-11-2-1-3-12(17)13(11)14(21)10-7-20-15-9(10)4-8(5-18)6-19-15/h1-4,6-7,14,21H,(H,19,20).
What are the key properties of 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 285.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 141279866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).