5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile

C17H18FN3O — CID 59930255

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)c(N3CCCCC3)[nH]2)cc1F
InChIInChI=1S/C17H18FN3O/c1-22-16-6-5-12(9-14(16)18)15-10-13(11-19)17(20-15)21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyACGPSTFKSMYQAW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.69
Rot. Bonds3

About 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile

5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile (PubChem CID 59930255) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
PubChem CID59930255
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)c(N3CCCCC3)[nH]2)cc1F
InChIInChI=1S/C17H18FN3O/c1-22-16-6-5-12(9-14(16)18)15-10-13(11-19)17(20-15)21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyACGPSTFKSMYQAW-UHFFFAOYSA-N
XLogP3.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile (CID 59930255) is 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile is COc1ccc(-c2cc(C#N)c(N3CCCCC3)[nH]2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile?
The InChIKey is ACGPSTFKSMYQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-22-16-6-5-12(9-14(16)18)15-10-13(11-19)17(20-15)21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8H2,1H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile?
5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile has a molecular weight of 299.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 59930255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).