3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid

C17H16FN5O2 — CID 166636445

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2F)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H16FN5O2/c1-9-7-15(20-14-8-12(16(24)25)4-5-13(14)18)21-17(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyNGIDGTBXJDINCI-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.17
Rot. Bonds4

About 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid

3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid (PubChem CID 166636445) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid
PubChem CID166636445
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2F)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H16FN5O2/c1-9-7-15(20-14-8-12(16(24)25)4-5-13(14)18)21-17(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyNGIDGTBXJDINCI-UHFFFAOYSA-N
XLogP3.17
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid (CID 166636445) is 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid is Cc1cc(Nc2cc(C(=O)O)ccc2F)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid?
The InChIKey is NGIDGTBXJDINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-9-7-15(20-14-8-12(16(24)25)4-5-13(14)18)21-17(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,24,25)(H,19,20,21).
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid?
3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid has a molecular weight of 341.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 166636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).