methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate

C17H14FN5O2 — CID 171034416

IUPACmethyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3ccnc(N)c3)cnn2)c1F
InChIInChI=1S/C17H14FN5O2/c1-25-17(24)13-4-2-3-12(16(13)18)14-7-11(9-21-23-14)22-10-5-6-20-15(19)8-10/h2-9H,1H3,(H3,19,20,22,23)
InChIKeyGNVCAPOFLWWLAD-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate

methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate (PubChem CID 171034416) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate
PubChem CID171034416
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3ccnc(N)c3)cnn2)c1F
InChIInChI=1S/C17H14FN5O2/c1-25-17(24)13-4-2-3-12(16(13)18)14-7-11(9-21-23-14)22-10-5-6-20-15(19)8-10/h2-9H,1H3,(H3,19,20,22,23)
InChIKeyGNVCAPOFLWWLAD-UHFFFAOYSA-N
XLogP2.79
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Ethyl 3-fluoro-4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353050
Methyl 3-(8-(6-(3-tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71526355
US11352340, Example 31
CID 129315428
Methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
CID 15653007
ethyl 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoate
CID 72189813
Methyl 3-[5-amino-6-(1-phenylethylamino)pyrazin-2-yl]benzoate
CID 178311248
Methyl 3-[[[3-amino-6-[3-(dimethylamino)phenyl]pyrazin-2-yl]amino]methyl]benzoate
CID 178317789
Ethyl 4-[[2-(3-pyridyl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate
CID 90353093
Methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
CID 162397057
Methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
Ethyl 5-[6-(3-fluoroanilino)pyrazin-2-yl]pyridine-3-carboxylate
CID 11427715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate (CID 171034416) is methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate is COC(=O)c1cccc(-c2cc(Nc3ccnc(N)c3)cnn2)c1F.
What is the InChIKey of methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate?
The InChIKey is GNVCAPOFLWWLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-25-17(24)13-4-2-3-12(16(13)18)14-7-11(9-21-23-14)22-10-5-6-20-15(19)8-10/h2-9H,1H3,(H3,19,20,22,23).
What are the key properties of methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate?
methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate has a molecular weight of 339.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2-amino-4-pyridinyl)amino]pyridazin-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 171034416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).