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

C22H16ClF3N4O — CID 59765507

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C22H16ClF3N4O/c1-12-18(8-28)20(15-3-4-16(7-27)19(6-15)22(24,25)26)13(2)30(12)10-14-5-17(11-31)21(23)29-9-14/h3-6,9,31H,10-11H2,1-2H3
InChIKeyNFRMJOPVJRUBSA-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.12
Rot. Bonds4

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

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 59765507) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID59765507
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C22H16ClF3N4O/c1-12-18(8-28)20(15-3-4-16(7-27)19(6-15)22(24,25)26)13(2)30(12)10-14-5-17(11-31)21(23)29-9-14/h3-6,9,31H,10-11H2,1-2H3
InChIKeyNFRMJOPVJRUBSA-UHFFFAOYSA-N
XLogP5.12
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.12
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-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
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-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 57612140
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-[1-[[6-Chloro-5-(hydroxymethyl)pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzonitrile
CID 59765457
1-[4-Chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)benzyl]-4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 59765504

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile (CID 59765507) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is NFRMJOPVJRUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-12-18(8-28)20(15-3-4-16(7-27)19(6-15)22(24,25)26)13(2)30(12)10-14-5-17(11-31)21(23)29-9-14/h3-6,9,31H,10-11H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 444.84 g/mol, XLogP of 5.12, 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-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 59765507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).