propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C18H16FN5O3 — CID 139444179

IUPACpropan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1cc(F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C18H16FN5O3/c1-11(2)27-18(26)13-9-12(19)3-4-14(13)21-17(25)15-5-6-16(23-22-15)24-8-7-20-10-24/h3-11H,1-2H3,(H,21,25)
InChIKeyCRJMSRDXUBYFHP-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.62
Rot. Bonds5

About propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 139444179) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID139444179
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Namepropan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1cc(F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C18H16FN5O3/c1-11(2)27-18(26)13-9-12(19)3-4-14(13)21-17(25)15-5-6-16(23-22-15)24-8-7-20-10-24/h3-11H,1-2H3,(H,21,25)
InChIKeyCRJMSRDXUBYFHP-UHFFFAOYSA-N
XLogP2.62
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 139444179) is propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is CC(C)OC(=O)c1cc(F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is CRJMSRDXUBYFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-11(2)27-18(26)13-9-12(19)3-4-14(13)21-17(25)15-5-6-16(23-22-15)24-8-7-20-10-24/h3-11H,1-2H3,(H,21,25).
What are the key properties of propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 369.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 139444179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).