lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate

C16H11FLiN5O3 — CID 139434655

IUPAClithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
SMILESCc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.[Li+]
InChIInChI=1S/C16H12FN5O3.Li/c1-9-6-10(16(24)25)13(7-11(9)17)19-15(23)12-2-3-14(21-20-12)22-5-4-18-8-22;/h2-8H,1H3,(H,19,23)(H,24,25);/q;+1/p-1
InChIKeyWVYKTAVGSZKIQG-UHFFFAOYSA-M
MW347.24 g/mol
LogP-2.27
Rot. Bonds4

About lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate

lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate (PubChem CID 139434655) has the molecular formula C16H11FLiN5O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namelithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
PubChem CID139434655
Molecular FormulaC16H11FLiN5O3
Molecular Weight347.24 g/mol
Exact Mass347.10
IUPAC Namelithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
SMILESCc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.[Li+]
InChIInChI=1S/C16H12FN5O3.Li/c1-9-6-10(16(24)25)13(7-11(9)17)19-15(23)12-2-3-14(21-20-12)22-5-4-18-8-22;/h2-8H,1H3,(H,19,23)(H,24,25);/q;+1/p-1
InChIKeyWVYKTAVGSZKIQG-UHFFFAOYSA-M
XLogP-2.27
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The IUPAC name of lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate (CID 139434655) is lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate.
What is the SMILES notation for lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The canonical SMILES for lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate is Cc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.[Li+].
What is the InChIKey of lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The InChIKey is WVYKTAVGSZKIQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12FN5O3.Li/c1-9-6-10(16(24)25)13(7-11(9)17)19-15(23)12-2-3-14(21-20-12)22-5-4-18-8-22;/h2-8H,1H3,(H,19,23)(H,24,25);/q;+1/p-1.
What are the key properties of lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate has a molecular weight of 347.24 g/mol, XLogP of -2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate is sourced from PubChem (CID 139434655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).