2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

C24H23FN6O2 — CID 71211724

IUPAC2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2nc(C)cnc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1ccc(F)nc1
InChIInChI=1S/C24H23FN6O2/c1-5-18-21(16-7-9-20(25)27-12-16)23(29-19-8-6-13(2)10-17(19)24(32)33)31(30-18)22-15(4)26-11-14(3)28-22/h6-12,29H,5H2,1-4H3,(H,32,33)
InChIKeyOQWKESXNAROLHY-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.79
Rot. Bonds6

About 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 71211724) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID71211724
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2nc(C)cnc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1ccc(F)nc1
InChIInChI=1S/C24H23FN6O2/c1-5-18-21(16-7-9-20(25)27-12-16)23(29-19-8-6-13(2)10-17(19)24(32)33)31(30-18)22-15(4)26-11-14(3)28-22/h6-12,29H,5H2,1-4H3,(H,32,33)
InChIKeyOQWKESXNAROLHY-UHFFFAOYSA-N
XLogP4.79
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 71211724) is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is CCc1nn(-c2nc(C)cnc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1ccc(F)nc1.
What is the InChIKey of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is OQWKESXNAROLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-5-18-21(16-7-9-20(25)27-12-16)23(29-19-8-6-13(2)10-17(19)24(32)33)31(30-18)22-15(4)26-11-14(3)28-22/h6-12,29H,5H2,1-4H3,(H,32,33).
What are the key properties of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 446.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-ethyl-4-(6-fluoro-3-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 71211724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).