2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one

C22H17F2N3OS — CID 46951122

IUPAC2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1c(NCc2ccc(F)cc2)cc(-c2cccs2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C22H17F2N3OS/c23-17-7-3-15(4-8-17)13-25-20-12-19(21-2-1-11-29-21)26-27(22(20)28)14-16-5-9-18(24)10-6-16/h1-12,25H,13-14H2
InChIKeyDXPQTOHWWHKCMZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.91
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one

2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 46951122) has the molecular formula C22H17F2N3OS and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one
PubChem CID46951122
Molecular FormulaC22H17F2N3OS
Molecular Weight409.46 g/mol
Exact Mass409.11
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1c(NCc2ccc(F)cc2)cc(-c2cccs2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C22H17F2N3OS/c23-17-7-3-15(4-8-17)13-25-20-12-19(21-2-1-11-29-21)26-27(22(20)28)14-16-5-9-18(24)10-6-16/h1-12,25H,13-14H2
InChIKeyDXPQTOHWWHKCMZ-UHFFFAOYSA-N
XLogP4.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 20886591
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 20886604
2-[(3,4-dichlorophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659601
(7S)-7-[(4-fluorophenyl)methylamino]-2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99741853
N-[(4-fluorophenyl)methyl]-7-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040500
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 82378437
N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 27654624
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 16676551
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylaniline
CID 106528366
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659585
N-[(4-fluorophenyl)methyl]-3-hydrazinyl-6-thiophen-2-ylpyrazin-2-amine
CID 142987115
(6R)-N-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062521

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one (CID 46951122) is 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one is O=c1c(NCc2ccc(F)cc2)cc(-c2cccs2)nn1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is DXPQTOHWWHKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS/c23-17-7-3-15(4-8-17)13-25-20-12-19(21-2-1-11-29-21)26-27(22(20)28)14-16-5-9-18(24)10-6-16/h1-12,25H,13-14H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one?
2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 409.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methylamino]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 46951122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).