4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C21H16FN3O3 — CID 90479842

IUPAC4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C)c3ccn(-c4ccc(C(=O)O)cc4)c3n2)cc1F
InChIInChI=1S/C21H16FN3O3/c1-12-16-9-10-25(15-6-3-13(4-7-15)21(26)27)20(16)24-19(23-12)14-5-8-18(28-2)17(22)11-14/h3-11H,1-2H3,(H,26,27)
InChIKeyQEEFAHLGNIANPB-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.24
Rot. Bonds4

About 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 90479842) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID90479842
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C)c3ccn(-c4ccc(C(=O)O)cc4)c3n2)cc1F
InChIInChI=1S/C21H16FN3O3/c1-12-16-9-10-25(15-6-3-13(4-7-15)21(26)27)20(16)24-19(23-12)14-5-8-18(28-2)17(22)11-14/h3-11H,1-2H3,(H,26,27)
InChIKeyQEEFAHLGNIANPB-UHFFFAOYSA-N
XLogP4.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 90479842) is 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is COc1ccc(-c2nc(C)c3ccn(-c4ccc(C(=O)O)cc4)c3n2)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is QEEFAHLGNIANPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-12-16-9-10-25(15-6-3-13(4-7-15)21(26)27)20(16)24-19(23-12)14-5-8-18(28-2)17(22)11-14/h3-11H,1-2H3,(H,26,27).
What are the key properties of 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 377.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 90479842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).