1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C12H6F3N3O2 — CID 64589206

IUPAC1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1cccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)9-6-18(5-8(9)11(19)20)10-3-1-2-7(4-16)17-10/h1-3,5-6H,(H,19,20)
InChIKeyYPOWIOORRORXOU-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.46
Rot. Bonds2

About 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 64589206) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID64589206
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1cccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)9-6-18(5-8(9)11(19)20)10-3-1-2-7(4-16)17-10/h1-3,5-6H,(H,19,20)
InChIKeyYPOWIOORRORXOU-UHFFFAOYSA-N
XLogP2.46
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 64589206) is 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is N#Cc1cccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is YPOWIOORRORXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)9-6-18(5-8(9)11(19)20)10-3-1-2-7(4-16)17-10/h1-3,5-6H,(H,19,20).
What are the key properties of 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 281.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 64589206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).