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

C19H18F2N2O2S — CID 68769766

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H18F2N2O2S/c1-11(2)7-13-10-23(9-12-3-4-14(20)15(21)8-12)17(19(24)25)16(13)18-22-5-6-26-18/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,25)
InChIKeyAWUGACJRJXGRQH-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.83
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (PubChem CID 68769766) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
PubChem CID68769766
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H18F2N2O2S/c1-11(2)7-13-10-23(9-12-3-4-14(20)15(21)8-12)17(19(24)25)16(13)18-22-5-6-26-18/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,25)
InChIKeyAWUGACJRJXGRQH-UHFFFAOYSA-N
XLogP4.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (CID 68769766) is 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is CC(C)Cc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is AWUGACJRJXGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c1-11(2)7-13-10-23(9-12-3-4-14(20)15(21)8-12)17(19(24)25)16(13)18-22-5-6-26-18/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68769766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).