1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

C21H15ClF3N3O3 — CID 24784460

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)O)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H15ClF3N3O3/c1-11-16(14-4-2-12(7-26)3-5-14)17(20(30)31)18(21(23,24)25)28(11)9-13-6-15(10-29)19(22)27-8-13/h2-6,8,29H,9-10H2,1H3,(H,30,31)
InChIKeyJPBQNMWMIVOBCL-UHFFFAOYSA-N
MW449.82 g/mol
LogP4.64
Rot. Bonds5

About 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 24784460) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID24784460
Molecular FormulaC21H15ClF3N3O3
Molecular Weight449.82 g/mol
Exact Mass449.08
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)O)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H15ClF3N3O3/c1-11-16(14-4-2-12(7-26)3-5-14)17(20(30)31)18(21(23,24)25)28(11)9-13-6-15(10-29)19(22)27-8-13/h2-6,8,29H,9-10H2,1H3,(H,30,31)
InChIKeyJPBQNMWMIVOBCL-UHFFFAOYSA-N
XLogP4.64
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
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)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methylpyrrole-3-carbonitrile
CID 24784464
1-[[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-methylpyrrole-3-carbonitrile
CID 57401374
4-(4-Chlorophenyl)-1-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 457023
1-(4-Chlorophenyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 457030
1-(4-Chlorophenyl)-2-methyl-4-(p-tolyl)pyrrole-3-carboxylic acid
CID 457034
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-[3-(2-Chloropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
CID 22012101
Methyl 3-(2-chloropyridin-3-yl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate
CID 22012129
Methyl 3-(2-chloropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 22012146
Methyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrrole-3-carboxylate
CID 23030212
Methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 23030243
Methyl 1-[(6-chloropyridin-3-yl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030315

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 24784460) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is Cc1c(-c2ccc(C#N)cc2)c(C(=O)O)c(C(F)(F)F)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is JPBQNMWMIVOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c1-11-16(14-4-2-12(7-26)3-5-14)17(20(30)31)18(21(23,24)25)28(11)9-13-6-15(10-29)19(22)27-8-13/h2-6,8,29H,9-10H2,1H3,(H,30,31).
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 449.82 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 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)-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 24784460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).