1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile

C20H15ClN4O — CID 57401374

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H15ClN4O/c1-13-18(8-23)19(16-4-2-14(7-22)3-5-16)11-25(13)10-15-6-17(12-26)20(21)24-9-15/h2-6,9,11,26H,10,12H2,1H3
InChIKeyPGVYHCQLTIGGKD-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.80
Rot. Bonds4

About 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile (PubChem CID 57401374) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile
PubChem CID57401374
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H15ClN4O/c1-13-18(8-23)19(16-4-2-14(7-22)3-5-16)11-25(13)10-15-6-17(12-26)20(21)24-9-15/h2-6,9,11,26H,10,12H2,1H3
InChIKeyPGVYHCQLTIGGKD-UHFFFAOYSA-N
XLogP3.80
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(6-Chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 10125985
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)-pentanenitrile
CID 10571296
1-{[6-Chloro-5-(hydroxymethyl)pyridin-3-yl]methyl}-4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 11667973
1-[[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methylpyrrole-3-carbonitrile
CID 24784464
4-(4-Cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile
CID 57401373
1-[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 168291736
2-[(2-Chloro-5-phenylpyridine-3-yl)(hydroxy)methyl]acrylonitrile
CID 11659070
1-[[6-Chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 11583110
1-[[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 24784460
4-[(1S,2R)-2-[2-(3-chloro-5-methylphenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 57612151
4-[1-[[6-Chloro-5-(hydroxymethyl)pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile
CID 59765457
1-{[6-Chloro-5-(hydroxymethyl)pyridin-3-yl]methyl}-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 59765507

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile (CID 57401374) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile?
The InChIKey is PGVYHCQLTIGGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-13-18(8-23)19(16-4-2-14(7-22)3-5-16)11-25(13)10-15-6-17(12-26)20(21)24-9-15/h2-6,9,11,26H,10,12H2,1H3.
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile has a molecular weight of 362.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 57401374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).