methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate

C37H28F2N6O4 — CID 158798002

IUPACmethyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(F)c2)ccc1N.COC(=O)c1nc(-c2cncc(F)c2)ccc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18FN3O2.C12H10FN3O2/c1-31-25(30)24-22(13-12-21(28-24)19-14-20(26)16-27-15-19)29-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-12(17)11-9(14)2-3-10(16-11)7-4-8(13)6-15-5-7/h2-16H,1H3;2-6H,14H2,1H3
InChIKeyITCKHPFYQSGLCS-UHFFFAOYSA-N
MW658.67 g/mol
LogP6.89
Rot. Bonds7

About methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate

methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate (PubChem CID 158798002) has the molecular formula C37H28F2N6O4 and a molecular weight of 658.67 g/mol. Its IUPAC name is methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate
PubChem CID158798002
Molecular FormulaC37H28F2N6O4
Molecular Weight658.67 g/mol
Exact Mass658.21
IUPAC Namemethyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(F)c2)ccc1N.COC(=O)c1nc(-c2cncc(F)c2)ccc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18FN3O2.C12H10FN3O2/c1-31-25(30)24-22(13-12-21(28-24)19-14-20(26)16-27-15-19)29-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-12(17)11-9(14)2-3-10(16-11)7-4-8(13)6-15-5-7/h2-16H,1H3;2-6H,14H2,1H3
InChIKeyITCKHPFYQSGLCS-UHFFFAOYSA-N
XLogP6.89
TPSA142.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate (CID 158798002) is methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2cncc(F)c2)ccc1N.COC(=O)c1nc(-c2cncc(F)c2)ccc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate?
The InChIKey is ITCKHPFYQSGLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2.C12H10FN3O2/c1-31-25(30)24-22(13-12-21(28-24)19-14-20(26)16-27-15-19)29-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-12(17)11-9(14)2-3-10(16-11)7-4-8(13)6-15-5-7/h2-16H,1H3;2-6H,14H2,1H3.
What are the key properties of methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate?
methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate has a molecular weight of 658.67 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate;methyl 3-(benzhydrylideneamino)-6-(5-fluoro-3-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 158798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).