4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C16H10F4N4O2 — CID 22713642

IUPAC4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1ncc(-c2cc(F)cc(C(F)(F)F)c2)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C16H10F4N4O2/c17-10-2-7(1-9(4-10)16(18,19)20)11-6-23-15(21)24-13(11)8-3-12(14(25)26)22-5-8/h1-6,22H,(H,25,26)(H2,21,23,24)
InChIKeySWIAKIWAXLZCFD-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.58
Rot. Bonds3

About 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713642) has the molecular formula C16H10F4N4O2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713642
Molecular FormulaC16H10F4N4O2
Molecular Weight366.27 g/mol
Exact Mass366.07
IUPAC Name4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1ncc(-c2cc(F)cc(C(F)(F)F)c2)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C16H10F4N4O2/c17-10-2-7(1-9(4-10)16(18,19)20)11-6-23-15(21)24-13(11)8-3-12(14(25)26)22-5-8/h1-6,22H,(H,25,26)(H2,21,23,24)
InChIKeySWIAKIWAXLZCFD-UHFFFAOYSA-N
XLogP3.58
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713642) is 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Nc1ncc(-c2cc(F)cc(C(F)(F)F)c2)c(-c2c[nH]c(C(=O)O)c2)n1.
What is the InChIKey of 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SWIAKIWAXLZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O2/c17-10-2-7(1-9(4-10)16(18,19)20)11-6-23-15(21)24-13(11)8-3-12(14(25)26)22-5-8/h1-6,22H,(H,25,26)(H2,21,23,24).
What are the key properties of 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 366.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).