1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H20FN3O4S — CID 29359092

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H20FN3O4S/c1-20(10-12-4-2-3-5-14(12)18)17(23)15-6-7-16(22)21(19-15)13-8-9-26(24,25)11-13/h2-5,13H,6-11H2,1H3/t13-/m1/s1
InChIKeyABXODZZHYMNBGM-CYBMUJFWSA-N
MW381.43 g/mol
LogP0.95
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 29359092) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID29359092
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H20FN3O4S/c1-20(10-12-4-2-3-5-14(12)18)17(23)15-6-7-16(22)21(19-15)13-8-9-26(24,25)11-13/h2-5,13H,6-11H2,1H3/t13-/m1/s1
InChIKeyABXODZZHYMNBGM-CYBMUJFWSA-N
XLogP0.95
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 29359092) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN(Cc1ccccc1F)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is ABXODZZHYMNBGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-20(10-12-4-2-3-5-14(12)18)17(23)15-6-7-16(22)21(19-15)13-8-9-26(24,25)11-13/h2-5,13H,6-11H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 29359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).