propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C18H15F2N5O3 — CID 139444193

IUPACpropan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C18H15F2N5O3/c1-10(2)28-18(27)11-7-12(19)13(20)8-15(11)22-17(26)14-3-4-16(24-23-14)25-6-5-21-9-25/h3-10H,1-2H3,(H,22,26)
InChIKeyQOALWUCGJKGTSW-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.76
Rot. Bonds5

About propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 139444193) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID139444193
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Namepropan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C18H15F2N5O3/c1-10(2)28-18(27)11-7-12(19)13(20)8-15(11)22-17(26)14-3-4-16(24-23-14)25-6-5-21-9-25/h3-10H,1-2H3,(H,22,26)
InChIKeyQOALWUCGJKGTSW-UHFFFAOYSA-N
XLogP2.76
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 139444193) is propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is CC(C)OC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is QOALWUCGJKGTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c1-10(2)28-18(27)11-7-12(19)13(20)8-15(11)22-17(26)14-3-4-16(24-23-14)25-6-5-21-9-25/h3-10H,1-2H3,(H,22,26).
What are the key properties of propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 387.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 139444193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).