4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid

C19H17F3N2O2S — CID 68772618

IUPAC4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2ccc(F)c(F)c2F)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H17F3N2O2S/c1-10(2)7-12-9-24(8-11-3-4-13(20)16(22)15(11)21)17(19(25)26)14(12)18-23-5-6-27-18/h3-6,9-10H,7-8H2,1-2H3,(H,25,26)
InChIKeyXPRDIWUBFWSYLC-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.97
Rot. Bonds6

About 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid

4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 68772618) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID68772618
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2ccc(F)c(F)c2F)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H17F3N2O2S/c1-10(2)7-12-9-24(8-11-3-4-13(20)16(22)15(11)21)17(19(25)26)14(12)18-23-5-6-27-18/h3-6,9-10H,7-8H2,1-2H3,(H,25,26)
InChIKeyXPRDIWUBFWSYLC-UHFFFAOYSA-N
XLogP4.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-(7-Phenylheptanoyl)thiazol-5-yl)-picolinic Acid
CID 24950523
1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 8934579
3-(1,3-Thiazol-2-yl)pyridine-2-carboxylic acid
CID 91222172
2-Fluoro-5-{2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl}benzoic acid
CID 22049750
4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
CID 58642817
3-(5-Acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066206
6-[2-(5-Fluoro-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid
CID 68628662
1-(1,3-Thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 68737145
1-[(3,4-Difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
CID 68769554
1-[(3-Fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
CID 68769700
1-[(3,4-Difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
CID 68769766
1-[(2,4-Difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
CID 68770460

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 68772618) is 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid is CC(C)Cc1cn(Cc2ccc(F)c(F)c2F)c(C(=O)O)c1-c1nccs1.
What is the InChIKey of 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is XPRDIWUBFWSYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-10(2)7-12-9-24(8-11-3-4-13(20)16(22)15(11)21)17(19(25)26)14(12)18-23-5-6-27-18/h3-6,9-10H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid?
4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 68772618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).