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

C21H15F3N4O3 — CID 141373895

IUPAC4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCn1ccc2c(-c3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C21H15F3N4O3/c1-28-11-10-16-17(12-4-8-15(9-5-12)31-21(22,23)24)26-20(27-18(16)28)25-14-6-2-13(3-7-14)19(29)30/h2-11H,1H3,(H,29,30)(H,25,26,27)
InChIKeyLIESPUUJKHDCJD-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.98
Rot. Bonds5

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

4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 141373895) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
PubChem CID141373895
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCn1ccc2c(-c3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C21H15F3N4O3/c1-28-11-10-16-17(12-4-8-15(9-5-12)31-21(22,23)24)26-20(27-18(16)28)25-14-6-2-13(3-7-14)19(29)30/h2-11H,1H3,(H,29,30)(H,25,26,27)
InChIKeyLIESPUUJKHDCJD-UHFFFAOYSA-N
XLogP4.98
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoic acid
CID 141373880
methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
CID 141373883
methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
CID 141373923
4-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 141360128
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
CID 175218686
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
CID 138532490

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (CID 141373895) is 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is Cn1ccc2c(-c3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(C(=O)O)cc3)nc21.
What is the InChIKey of 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is LIESPUUJKHDCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-28-11-10-16-17(12-4-8-15(9-5-12)31-21(22,23)24)26-20(27-18(16)28)25-14-6-2-13(3-7-14)19(29)30/h2-11H,1H3,(H,29,30)(H,25,26,27).
What are the key properties of 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 428.37 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 141373895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).