4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile

C19H18FN3 — CID 123173708

IUPAC4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile
SMILESCc1cc2nc(F)ccc2n1-c1ccc(C#N)cc1CC(C)C
InChIInChI=1S/C19H18FN3/c1-12(2)8-15-10-14(11-21)4-5-17(15)23-13(3)9-16-18(23)6-7-19(20)22-16/h4-7,9-10,12H,8H2,1-3H3
InChIKeyJDOZIJOSIQNACK-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.54
Rot. Bonds3

About 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile

4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile (PubChem CID 123173708) has the molecular formula C19H18FN3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile
PubChem CID123173708
Molecular FormulaC19H18FN3
Molecular Weight307.37 g/mol
Exact Mass307.15
IUPAC Name4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile
SMILESCc1cc2nc(F)ccc2n1-c1ccc(C#N)cc1CC(C)C
InChIInChI=1S/C19H18FN3/c1-12(2)8-15-10-14(11-21)4-5-17(15)23-13(3)9-16-18(23)6-7-19(20)22-16/h4-7,9-10,12H,8H2,1-3H3
InChIKeyJDOZIJOSIQNACK-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile?
The IUPAC name of 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile (CID 123173708) is 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile?
The canonical SMILES for 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile is Cc1cc2nc(F)ccc2n1-c1ccc(C#N)cc1CC(C)C.
What is the InChIKey of 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile?
The InChIKey is JDOZIJOSIQNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3/c1-12(2)8-15-10-14(11-21)4-5-17(15)23-13(3)9-16-18(23)6-7-19(20)22-16/h4-7,9-10,12H,8H2,1-3H3.
What are the key properties of 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile?
4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 123173708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).