2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one

C25H28F2N6O2S — CID 118351122

IUPAC2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(SNCc4cccnc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C25H28F2N6O2S/c1-25(4-5-25)17-35-23-22(16-29-33(24(23)34)21-12-19(26)11-20(27)13-21)31-7-9-32(10-8-31)36-30-15-18-3-2-6-28-14-18/h2-3,6,11-14,16,30H,4-5,7-10,15,17H2,1H3
InChIKeyRMBFYHZLFYSZDT-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.56
Rot. Bonds9

About 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one

2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one (PubChem CID 118351122) has the molecular formula C25H28F2N6O2S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
PubChem CID118351122
Molecular FormulaC25H28F2N6O2S
Molecular Weight514.60 g/mol
Exact Mass514.20
IUPAC Name2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(SNCc4cccnc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C25H28F2N6O2S/c1-25(4-5-25)17-35-23-22(16-29-33(24(23)34)21-12-19(26)11-20(27)13-21)31-7-9-32(10-8-31)36-30-15-18-3-2-6-28-14-18/h2-3,6,11-14,16,30H,4-5,7-10,15,17H2,1H3
InChIKeyRMBFYHZLFYSZDT-UHFFFAOYSA-N
XLogP3.56
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
CID 118351020
5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 161106193
2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 162229954
2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 160829481
4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 161198646
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
CID 25069876
(4R)-1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
CID 42198957
2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one
CID 71066135
2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 31334048
7-fluoro-1-[2-[4-methyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 69281843
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46162299

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one (CID 118351122) is 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one is CC1(COc2c(N3CCN(SNCc4cccnc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one?
The InChIKey is RMBFYHZLFYSZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2S/c1-25(4-5-25)17-35-23-22(16-29-33(24(23)34)21-12-19(26)11-20(27)13-21)31-7-9-32(10-8-31)36-30-15-18-3-2-6-28-14-18/h2-3,6,11-14,16,30H,4-5,7-10,15,17H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one?
2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one has a molecular weight of 514.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 118351122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).