5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde

C22H22FN3O — CID 155235167

IUPAC5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde
SMILESCN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1
InChIInChI=1S/C22H22FN3O/c1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16/h2-7,10-11,14,17,25H,8-9,12-13H2,1H3
InChIKeyOMIRGIPWUZLQKR-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.50
Rot. Bonds4

About 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde

5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde (PubChem CID 155235167) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde
PubChem CID155235167
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde
SMILESCN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1
InChIInChI=1S/C22H22FN3O/c1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16/h2-7,10-11,14,17,25H,8-9,12-13H2,1H3
InChIKeyOMIRGIPWUZLQKR-UHFFFAOYSA-N
XLogP4.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde (CID 155235167) is 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde is CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde?
The InChIKey is OMIRGIPWUZLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16/h2-7,10-11,14,17,25H,8-9,12-13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde?
5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde has a molecular weight of 363.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 155235167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).