6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate

C39H39F2N7O5 — CID 167632645

IUPAC6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O
InChIInChI=1S/C19H16FN3O2.C14H12FNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4
InChIKeyOAGFVNFBMSEKIN-UHFFFAOYSA-N
MW723.78 g/mol
LogP4.93
Rot. Bonds8

About 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate

6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 167632645) has the molecular formula C39H39F2N7O5 and a molecular weight of 723.78 g/mol. Its IUPAC name is 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID167632645
Molecular FormulaC39H39F2N7O5
Molecular Weight723.78 g/mol
Exact Mass723.30
IUPAC Name6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O
InChIInChI=1S/C19H16FN3O2.C14H12FNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4
InChIKeyOAGFVNFBMSEKIN-UHFFFAOYSA-N
XLogP4.93
TPSA164.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

US20240051956, Example 79
CID 164555168
5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 24821102
5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 24821104
5-(5-Fluoro-pyridin-2-ylmethoxy)-2-[2-oxo-2-(4-piperidin-1-ylmethyl-phenyl)-ethyl]-2H-pyridazin-3-one
CID 58042829
methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate
CID 69042914
[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate
CID 69167546
2,6-difluoro-N-[4-[2-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-4-pyridinyl]phenyl]benzamide
CID 72190229
2,6-difluoro-N-[4-[4-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]benzamide
CID 72191146
[1-Carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate
CID 90984041
ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate
CID 137123774
Methyl 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]pyridine-2-carboxylate
CID 142917755
Methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
CID 156864099

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate (CID 167632645) is 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate is C.COC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O.
What is the InChIKey of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is OAGFVNFBMSEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2.C14H12FNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4.
What are the key properties of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate?
6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 723.78 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 167632645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).