4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one

C28H27ClFN5O4S — CID 16754349

IUPAC4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(CN)c3)cc2)CC1
InChIInChI=1S/C28H27ClFN5O4S/c1-40(37,38)34-14-12-33(13-15-34)26-18-32-35(23-7-5-22(29)6-8-23)28(36)27(26)39-24-9-2-19(3-10-24)20-4-11-25(30)21(16-20)17-31/h2-11,16,18H,12-15,17,31H2,1H3
InChIKeyCAJJZYFHBUYDMT-UHFFFAOYSA-N
MW584.07 g/mol
LogP4.02
Rot. Bonds7

About 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one

4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one (PubChem CID 16754349) has the molecular formula C28H27ClFN5O4S and a molecular weight of 584.07 g/mol. Its IUPAC name is 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
PubChem CID16754349
Molecular FormulaC28H27ClFN5O4S
Molecular Weight584.07 g/mol
Exact Mass583.15
IUPAC Name4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(CN)c3)cc2)CC1
InChIInChI=1S/C28H27ClFN5O4S/c1-40(37,38)34-14-12-33(13-15-34)26-18-32-35(23-7-5-22(29)6-8-23)28(36)27(26)39-24-9-2-19(3-10-24)20-4-11-25(30)21(16-20)17-31/h2-11,16,18H,12-15,17,31H2,1H3
InChIKeyCAJJZYFHBUYDMT-UHFFFAOYSA-N
XLogP4.02
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one (CID 16754349) is 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one is CS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(CN)c3)cc2)CC1.
What is the InChIKey of 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is CAJJZYFHBUYDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4S/c1-40(37,38)34-14-12-33(13-15-34)26-18-32-35(23-7-5-22(29)6-8-23)28(36)27(26)39-24-9-2-19(3-10-24)20-4-11-25(30)21(16-20)17-31/h2-11,16,18H,12-15,17,31H2,1H3.
What are the key properties of 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 584.07 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(aminomethyl)-4-fluorophenyl]phenoxy]-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 16754349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).