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

C18H15F3N4O2 — CID 70979457

IUPAC5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)O
InChIInChI=1S/C18H15F3N4O2/c1-2-9-3-4-10(18(19,20)21)7-11(9)15-12(16(26)27)8-14(24-15)13-5-6-23-17(22)25-13/h3-8,24H,2H2,1H3,(H,26,27)(H2,22,23,25)
InChIKeyPBEFHSFYADBPTO-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.00
Rot. Bonds4

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

5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 70979457) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
PubChem CID70979457
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)O
InChIInChI=1S/C18H15F3N4O2/c1-2-9-3-4-10(18(19,20)21)7-11(9)15-12(16(26)27)8-14(24-15)13-5-6-23-17(22)25-13/h3-8,24H,2H2,1H3,(H,26,27)(H2,22,23,25)
InChIKeyPBEFHSFYADBPTO-UHFFFAOYSA-N
XLogP4.00
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.00
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-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (CID 70979457) is 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is CCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)O.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is PBEFHSFYADBPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-2-9-3-4-10(18(19,20)21)7-11(9)15-12(16(26)27)8-14(24-15)13-5-6-23-17(22)25-13/h3-8,24H,2H2,1H3,(H,26,27)(H2,22,23,25).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 4.00, 4 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-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 70979457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).