4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile

C20H15ClF3N3O — CID 59765457

IUPAC4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H15ClF3N3O/c1-12-6-17(15-4-2-13(8-25)3-5-15)18(20(22,23)24)27(12)10-14-7-16(11-28)19(21)26-9-14/h2-7,9,28H,10-11H2,1H3
InChIKeyUWMDCGCHEXFSNR-UHFFFAOYSA-N
MW405.81 g/mol
LogP4.94
Rot. Bonds4

About 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile

4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile (PubChem CID 59765457) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile
PubChem CID59765457
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H15ClF3N3O/c1-12-6-17(15-4-2-13(8-25)3-5-15)18(20(22,23)24)27(12)10-14-7-16(11-28)19(21)26-9-14/h2-7,9,28H,10-11H2,1H3
InChIKeyUWMDCGCHEXFSNR-UHFFFAOYSA-N
XLogP4.94
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)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]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
1-[[6-Chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 11583110
2-Chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012062
3-(2-Chloropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012106
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-(3,5-dichlorophenyl)pyridin-3-yl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 23585463
1-[[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 24784460

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile (CID 59765457) is 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The InChIKey is UWMDCGCHEXFSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O/c1-12-6-17(15-4-2-13(8-25)3-5-15)18(20(22,23)24)27(12)10-14-7-16(11-28)19(21)26-9-14/h2-7,9,28H,10-11H2,1H3.
What are the key properties of 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile has a molecular weight of 405.81 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 59765457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).