4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C22H21FN4O — CID 118085900

IUPAC4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2nc(F)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21FN4O/c1-15-21(19(28)14-26-11-3-2-4-12-26)22-18(9-10-20(23)25-22)27(15)17-7-5-16(13-24)6-8-17/h5-10H,2-4,11-12,14H2,1H3
InChIKeyPAHNFXWEQGBTOD-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.01
Rot. Bonds4

About 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085900) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085900
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2nc(F)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21FN4O/c1-15-21(19(28)14-26-11-3-2-4-12-26)22-18(9-10-20(23)25-22)27(15)17-7-5-16(13-24)6-8-17/h5-10H,2-4,11-12,14H2,1H3
InChIKeyPAHNFXWEQGBTOD-UHFFFAOYSA-N
XLogP4.01
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085900) is 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2nc(F)ccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is PAHNFXWEQGBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-15-21(19(28)14-26-11-3-2-4-12-26)22-18(9-10-20(23)25-22)27(15)17-7-5-16(13-24)6-8-17/h5-10H,2-4,11-12,14H2,1H3.
What are the key properties of 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 376.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).