4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid

C23H20FN5O2 — CID 155734547

IUPAC4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
SMILES[H]/N=C/c1nc2c(nc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c1-12(2)20-18(13-3-5-14(6-4-13)23(30)31)19-22(27-17(11-25)21(26)28-19)29(20)16-9-7-15(24)8-10-16/h3-12,25H,1-2H3,(H2,26,28)(H,30,31)/b25-11+
InChIKeyBXYGTTYIZGOTAG-OPEKNORGSA-N
MW417.44 g/mol
LogP4.63
Rot. Bonds5

About 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid

4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 155734547) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID155734547
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
SMILES[H]/N=C/c1nc2c(nc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c1-12(2)20-18(13-3-5-14(6-4-13)23(30)31)19-22(27-17(11-25)21(26)28-19)29(20)16-9-7-15(24)8-10-16/h3-12,25H,1-2H3,(H2,26,28)(H,30,31)/b25-11+
InChIKeyBXYGTTYIZGOTAG-OPEKNORGSA-N
XLogP4.63
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450
4-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-phenyl-2-propan-2-ylpyrrole-3-carbaldehyde
CID 19818469
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid
CID 162091667
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
CID 166783153
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 171072318
4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285092

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid (CID 155734547) is 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid is [H]/N=C/c1nc2c(nc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)C)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is BXYGTTYIZGOTAG-OPEKNORGSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-12(2)20-18(13-3-5-14(6-4-13)23(30)31)19-22(27-17(11-25)21(26)28-19)29(20)16-9-7-15(24)8-10-16/h3-12,25H,1-2H3,(H2,26,28)(H,30,31)/b25-11+.
What are the key properties of 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 155734547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).