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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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).