4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile

C22H22N4 — CID 153371436

IUPAC4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCn1c(-c2ccc(N3CCCCC3)cc2)ccc1-c1ccncc1C#N
InChIInChI=1S/C22H22N4/c1-25-21(9-10-22(25)20-11-12-24-16-18(20)15-23)17-5-7-19(8-6-17)26-13-3-2-4-14-26/h5-12,16H,2-4,13-14H2,1H3
InChIKeyKYYDWSCNBNVMNK-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.62
Rot. Bonds3

About 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile

4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 153371436) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID153371436
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCn1c(-c2ccc(N3CCCCC3)cc2)ccc1-c1ccncc1C#N
InChIInChI=1S/C22H22N4/c1-25-21(9-10-22(25)20-11-12-24-16-18(20)15-23)17-5-7-19(8-6-17)26-13-3-2-4-14-26/h5-12,16H,2-4,13-14H2,1H3
InChIKeyKYYDWSCNBNVMNK-UHFFFAOYSA-N
XLogP4.62
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-(4-piperidin-1-ylphenyl)pyridine-3-carbonitrile
CID 118401000
4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile
CID 145041253
ethane;4-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
CID 145041366
1-[4-(2,3-dimethylimidazol-4-yl)phenyl]piperidine
CID 155673275
2-(4-piperidin-1-ylphenyl)pyrazine
CID 90697442
N-[4-(4-cyano-3-pyridinyl)-2-pyrrolidin-1-ylphenyl]formamide
CID 168988813
4-pyrrolidin-1-ylpyridine
CID 158456628
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-piperidin-1-yl-2-propan-2-ylbenzonitrile
CID 84692085
2-(4-pyrrolidin-1-ylphenyl)-3H-pyrrolo[2,3-c]pyridine
CID 158254975
5-pyridin-4-yl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 14256459
2-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]acetonitrile
CID 134287245

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile (CID 153371436) is 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile is Cn1c(-c2ccc(N3CCCCC3)cc2)ccc1-c1ccncc1C#N.
What is the InChIKey of 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is KYYDWSCNBNVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-25-21(9-10-22(25)20-11-12-24-16-18(20)15-23)17-5-7-19(8-6-17)26-13-3-2-4-14-26/h5-12,16H,2-4,13-14H2,1H3.
What are the key properties of 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile?
4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153371436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).