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

C26H29F2N5O4S — CID 25073960

IUPAC5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H29F2N5O4S/c1-26(5-6-26)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)16-18-3-2-4-21(29)11-18/h2-4,11-15H,5-10,16-17,29H2,1H3
InChIKeyJHRFMLRIUDYZFE-UHFFFAOYSA-N
MW545.61 g/mol
LogP2.92
Rot. Bonds8

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

5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25073960) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID25073960
Molecular FormulaC26H29F2N5O4S
Molecular Weight545.61 g/mol
Exact Mass545.19
IUPAC Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H29F2N5O4S/c1-26(5-6-26)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)16-18-3-2-4-21(29)11-18/h2-4,11-15H,5-10,16-17,29H2,1H3
InChIKeyJHRFMLRIUDYZFE-UHFFFAOYSA-N
XLogP2.92
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25073960) is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is JHRFMLRIUDYZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-26(5-6-26)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)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)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 545.61 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25073960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).