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

C26H28ClF2N5O4S — CID 25073658

IUPAC5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(Cl)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H28ClF2N5O4S/c1-26(4-5-26)16-38-24-23(14-31-34(25(24)35)20-12-18(28)11-19(29)13-20)32-6-8-33(9-7-32)39(36,37)15-17-2-3-22(30)21(27)10-17/h2-3,10-14H,4-9,15-16,30H2,1H3
InChIKeyXZTQXLZIVTWCHQ-UHFFFAOYSA-N
MW580.06 g/mol
LogP3.58
Rot. Bonds8

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

5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25073658) has the molecular formula C26H28ClF2N5O4S and a molecular weight of 580.06 g/mol. Its IUPAC name is 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID25073658
Molecular FormulaC26H28ClF2N5O4S
Molecular Weight580.06 g/mol
Exact Mass579.15
IUPAC Name5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(Cl)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H28ClF2N5O4S/c1-26(4-5-26)16-38-24-23(14-31-34(25(24)35)20-12-18(28)11-19(29)13-20)32-6-8-33(9-7-32)39(36,37)15-17-2-3-22(30)21(27)10-17/h2-3,10-14H,4-9,15-16,30H2,1H3
InChIKeyXZTQXLZIVTWCHQ-UHFFFAOYSA-N
XLogP3.58
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 53.58
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-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25073658) is 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(Cl)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is XZTQXLZIVTWCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4S/c1-26(4-5-26)16-38-24-23(14-31-34(25(24)35)20-12-18(28)11-19(29)13-20)32-6-8-33(9-7-32)39(36,37)15-17-2-3-22(30)21(27)10-17/h2-3,10-14H,4-9,15-16,30H2,1H3.
What are the key properties of 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 580.06 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25073658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).