5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid

C16H10ClF3N4O2 — CID 70979618

IUPAC5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C16H10ClF3N4O2/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h1-6,23H,(H,25,26)(H2,21,22,24)
InChIKeyOXXBKNNEQWMHFF-UHFFFAOYSA-N
MW382.73 g/mol
LogP4.09
Rot. Bonds3

About 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid

5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 70979618) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
PubChem CID70979618
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C16H10ClF3N4O2/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h1-6,23H,(H,25,26)(H2,21,22,24)
InChIKeyOXXBKNNEQWMHFF-UHFFFAOYSA-N
XLogP4.09
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (CID 70979618) is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is Nc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is OXXBKNNEQWMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h1-6,23H,(H,25,26)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 382.73 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 70979618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).