4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid

C20H19FN4O2 — CID 177379119

IUPAC4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ccc(F)c(Nc2cncc(-c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C20H19FN4O2/c1-12(2)23-15-7-8-16(21)17(9-15)24-19-11-22-10-18(25-19)13-3-5-14(6-4-13)20(26)27/h3-12,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWHSYRUWWUUWAGY-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.54
Rot. Bonds6

About 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid

4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid (PubChem CID 177379119) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
PubChem CID177379119
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ccc(F)c(Nc2cncc(-c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C20H19FN4O2/c1-12(2)23-15-7-8-16(21)17(9-15)24-19-11-22-10-18(25-19)13-3-5-14(6-4-13)20(26)27/h3-12,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWHSYRUWWUUWAGY-UHFFFAOYSA-N
XLogP4.54
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid (CID 177379119) is 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid is CC(C)Nc1ccc(F)c(Nc2cncc(-c3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The InChIKey is WHSYRUWWUUWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12(2)23-15-7-8-16(21)17(9-15)24-19-11-22-10-18(25-19)13-3-5-14(6-4-13)20(26)27/h3-12,23H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid has a molecular weight of 366.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 177379119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).