4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile

C22H21FN4 — CID 155235135

IUPAC4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile
SMILESCN1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C22H21FN4/c1-27-10-7-15(8-11-27)21-12-20(19-6-9-25-14-17(19)13-24)22(26-21)16-2-4-18(23)5-3-16/h2-6,9,12,14-15,26H,7-8,10-11H2,1H3
InChIKeyRLRNZWWVKJFNNA-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.56
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile

4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile (PubChem CID 155235135) has the molecular formula C22H21FN4 and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile
PubChem CID155235135
Molecular FormulaC22H21FN4
Molecular Weight360.44 g/mol
Exact Mass360.18
IUPAC Name4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile
SMILESCN1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C22H21FN4/c1-27-10-7-15(8-11-27)21-12-20(19-6-9-25-14-17(19)13-24)22(26-21)16-2-4-18(23)5-3-16/h2-6,9,12,14-15,26H,7-8,10-11H2,1H3
InChIKeyRLRNZWWVKJFNNA-UHFFFAOYSA-N
XLogP4.56
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile (CID 155235135) is 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile is CN1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile?
The InChIKey is RLRNZWWVKJFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4/c1-27-10-7-15(8-11-27)21-12-20(19-6-9-25-14-17(19)13-24)22(26-21)16-2-4-18(23)5-3-16/h2-6,9,12,14-15,26H,7-8,10-11H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile?
4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155235135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).