2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid

C19H15F3N2O3 — CID 56670245

IUPAC2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1Cc1cccnc1
InChIInChI=1S/C19H15F3N2O3/c1-12-16(18(25)26)9-17(24(12)11-13-3-2-8-23-10-13)14-4-6-15(7-5-14)27-19(20,21)22/h2-10H,11H2,1H3,(H,25,26)
InChIKeyUBJYIDUGNDNZSB-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.50
Rot. Bonds5

About 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid

2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (PubChem CID 56670245) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
PubChem CID56670245
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1Cc1cccnc1
InChIInChI=1S/C19H15F3N2O3/c1-12-16(18(25)26)9-17(24(12)11-13-3-2-8-23-10-13)14-4-6-15(7-5-14)27-19(20,21)22/h2-10H,11H2,1H3,(H,25,26)
InChIKeyUBJYIDUGNDNZSB-UHFFFAOYSA-N
XLogP4.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (CID 56670245) is 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1Cc1cccnc1.
What is the InChIKey of 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is UBJYIDUGNDNZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-12-16(18(25)26)9-17(24(12)11-13-3-2-8-23-10-13)14-4-6-15(7-5-14)27-19(20,21)22/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 56670245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).