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

C17H13F3N4O2 — CID 70979837

IUPAC5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)O
InChIInChI=1S/C17H13F3N4O2/c1-8-2-3-9(17(18,19)20)6-10(8)14-11(15(25)26)7-13(23-14)12-4-5-22-16(21)24-12/h2-7,23H,1H3,(H,25,26)(H2,21,22,24)
InChIKeyANBNNIOCNJWORL-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.75
Rot. Bonds3

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

5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 70979837) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
PubChem CID70979837
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)O
InChIInChI=1S/C17H13F3N4O2/c1-8-2-3-9(17(18,19)20)6-10(8)14-11(15(25)26)7-13(23-14)12-4-5-22-16(21)24-12/h2-7,23H,1H3,(H,25,26)(H2,21,22,24)
InChIKeyANBNNIOCNJWORL-UHFFFAOYSA-N
XLogP3.75
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.75
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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid (CID 70979837) is 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ANBNNIOCNJWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-8-2-3-9(17(18,19)20)6-10(8)14-11(15(25)26)7-13(23-14)12-4-5-22-16(21)24-12/h2-7,23H,1H3,(H,25,26)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 3.75, 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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 70979837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).