4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid

C25H24N4O3 — CID 166128286

IUPAC4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(O[C@@H]5CCNC5)c4)c3n2)c1
InChIInChI=1S/C25H24N4O3/c1-15-9-16(2)11-17(10-15)22-14-27-21-6-8-29(24(21)28-22)18-3-4-20(25(30)31)23(12-18)32-19-5-7-26-13-19/h3-4,6,8-12,14,19,26H,5,7,13H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeySETYOBNVESZBTK-LJQANCHMSA-N
MW428.49 g/mol
LogP4.14
Rot. Bonds5

About 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid

4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 166128286) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid
PubChem CID166128286
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(O[C@@H]5CCNC5)c4)c3n2)c1
InChIInChI=1S/C25H24N4O3/c1-15-9-16(2)11-17(10-15)22-14-27-21-6-8-29(24(21)28-22)18-3-4-20(25(30)31)23(12-18)32-19-5-7-26-13-19/h3-4,6,8-12,14,19,26H,5,7,13H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeySETYOBNVESZBTK-LJQANCHMSA-N
XLogP4.14
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid
CID 166128347
(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
CID 26192104
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
3-amino-4-pyrrolidin-3-yloxybenzoic acid
CID 117095811
3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
CID 46735722
6-methoxy-7-pyrrolidin-3-yloxyquinazoline
CID 150692790
2-methyl-5-pyrrolidin-3-yloxypyridine;dihydrochloride
CID 86775669
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-pyrrolidin-3-yloxypyridine-2-carboxamide;hydrochloride
CID 121206923
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853
2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
CID 121230068
5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyrimidine
CID 95031425

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid (CID 166128286) is 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid is Cc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(O[C@@H]5CCNC5)c4)c3n2)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is SETYOBNVESZBTK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-9-16(2)11-17(10-15)22-14-27-21-6-8-29(24(21)28-22)18-3-4-20(25(30)31)23(12-18)32-19-5-7-26-13-19/h3-4,6,8-12,14,19,26H,5,7,13H2,1-2H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid?
4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 166128286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).