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

C21H17ClN4O — CID 11667973

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H17ClN4O/c1-13-19(9-24)20(17-5-3-15(8-23)4-6-17)14(2)26(13)11-16-7-18(12-27)21(22)25-10-16/h3-7,10,27H,11-12H2,1-2H3
InChIKeyIZCIDCXQRIZGGM-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.10
Rot. Bonds4

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

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 11667973) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID11667973
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H17ClN4O/c1-13-19(9-24)20(17-5-3-15(8-23)4-6-17)14(2)26(13)11-16-7-18(12-27)21(22)25-10-16/h3-7,10,27H,11-12H2,1-2H3
InChIKeyIZCIDCXQRIZGGM-UHFFFAOYSA-N
XLogP4.10
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.10
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

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)-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]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile
CID 57401374
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
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)pyridin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 23585412
4-[(1S,2R)-2-[2-(3-chloro-5-methylphenyl)-3-pyridinyl]-1-(2-fluoroethylideneamino)-2-hydroxyethyl]benzonitrile
CID 57612144
4-[(1S,2R)-2-[2-(3-chloro-5-methylphenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 57612151
[4-(4-Chlorophenyl)-2-(3,5-difluorophenyl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol
CID 58463332
[4-(4-Chlorophenyl)-2-(2,4-difluorophenyl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol
CID 58463346

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 11667973) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is IZCIDCXQRIZGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-19(9-24)20(17-5-3-15(8-23)4-6-17)14(2)26(13)11-16-7-18(12-27)21(22)25-10-16/h3-7,10,27H,11-12H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.10, 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)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 11667973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).