5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C26H29F2N5O3S — CID 118350613

IUPAC5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H29F2N5O3S/c1-26(5-6-26)17-36-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)37(35)16-18-3-2-4-21(29)11-18/h2-4,11-15H,5-10,16-17,29H2,1H3
InChIKeyKGRBHTSHBBATHQ-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.26
Rot. Bonds8

About 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 118350613) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID118350613
Molecular FormulaC26H29F2N5O3S
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H29F2N5O3S/c1-26(5-6-26)17-36-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)37(35)16-18-3-2-4-21(29)11-18/h2-4,11-15H,5-10,16-17,29H2,1H3
InChIKeyKGRBHTSHBBATHQ-UHFFFAOYSA-N
XLogP3.26
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-Amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073658
5-[4-[(4-Amino-3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57767487
5-[4-[[4-Amino-3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57769114
5-[4-[(4-Amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25069557
5-[4-[(4-Aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073349
5-[4-[(3-Aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073350
5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25071782
5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one
CID 25071783
5-[(3R)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53318338
5-(4-Benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one
CID 53320980
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenyl-pyridazin-3-one
CID 53322323
5-(4-Benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53325383

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 118350613) is 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is KGRBHTSHBBATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-26(5-6-26)17-36-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)37(35)16-18-3-2-4-21(29)11-18/h2-4,11-15H,5-10,16-17,29H2,1H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 529.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 118350613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).