3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid

C17H14FN3O2 — CID 122607224

IUPAC3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)c(C(=O)O)n1Cc1ncccn1
InChIInChI=1S/C17H14FN3O2/c1-11-9-14(12-3-5-13(18)6-4-12)16(17(22)23)21(11)10-15-19-7-2-8-20-15/h2-9H,10H2,1H3,(H,22,23)
InChIKeyVFTYUFNKKUBDMY-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.14
Rot. Bonds4

About 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid

3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 122607224) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID122607224
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)c(C(=O)O)n1Cc1ncccn1
InChIInChI=1S/C17H14FN3O2/c1-11-9-14(12-3-5-13(18)6-4-12)16(17(22)23)21(11)10-15-19-7-2-8-20-15/h2-9H,10H2,1H3,(H,22,23)
InChIKeyVFTYUFNKKUBDMY-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid (CID 122607224) is 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid is Cc1cc(-c2ccc(F)cc2)c(C(=O)O)n1Cc1ncccn1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is VFTYUFNKKUBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-9-14(12-3-5-13(18)6-4-12)16(17(22)23)21(11)10-15-19-7-2-8-20-15/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid?
3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).