4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C21H14F3N3O2 — CID 129070312

IUPAC4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCc1cc2c(C(F)(F)F)nc(-c3ccccc3)nc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14F3N3O2/c1-12-11-16-17(21(22,23)24)25-18(13-5-3-2-4-6-13)26-19(16)27(12)15-9-7-14(8-10-15)20(28)29/h2-11H,1H3,(H,28,29)
InChIKeyJRGGBWPEEYWXRE-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.11
Rot. Bonds3

About 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 129070312) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID129070312
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCc1cc2c(C(F)(F)F)nc(-c3ccccc3)nc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14F3N3O2/c1-12-11-16-17(21(22,23)24)25-18(13-5-3-2-4-6-13)26-19(16)27(12)15-9-7-14(8-10-15)20(28)29/h2-11H,1H3,(H,28,29)
InChIKeyJRGGBWPEEYWXRE-UHFFFAOYSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 129070312) is 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is Cc1cc2c(C(F)(F)F)nc(-c3ccccc3)nc2n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is JRGGBWPEEYWXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c1-12-11-16-17(21(22,23)24)25-18(13-5-3-2-4-6-13)26-19(16)27(12)15-9-7-14(8-10-15)20(28)29/h2-11H,1H3,(H,28,29).
What are the key properties of 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 397.36 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 129070312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).