2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one

C26H29F2IN4O2S — CID 118351020

IUPAC2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(SCc3ccc(I)cc3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C26H29F2IN4O2S/c1-26(2,3)17-35-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-8-10-32(11-9-31)36-16-18-4-6-21(29)7-5-18/h4-7,12-15H,8-11,16-17H2,1-3H3
InChIKeyPWOUJCDJTSVIOB-UHFFFAOYSA-N
MW626.51 g/mol
LogP5.51
Rot. Bonds7

About 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one

2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 118351020) has the molecular formula C26H29F2IN4O2S and a molecular weight of 626.51 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
PubChem CID118351020
Molecular FormulaC26H29F2IN4O2S
Molecular Weight626.51 g/mol
Exact Mass626.10
IUPAC Name2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(SCc3ccc(I)cc3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C26H29F2IN4O2S/c1-26(2,3)17-35-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-8-10-32(11-9-31)36-16-18-4-6-21(29)7-5-18/h4-7,12-15H,8-11,16-17H2,1-3H3
InChIKeyPWOUJCDJTSVIOB-UHFFFAOYSA-N
XLogP5.51
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one (CID 118351020) is 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one is CC(C)(C)COc1c(N2CCN(SCc3ccc(I)cc3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is PWOUJCDJTSVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2IN4O2S/c1-26(2,3)17-35-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-8-10-32(11-9-31)36-16-18-4-6-21(29)7-5-18/h4-7,12-15H,8-11,16-17H2,1-3H3.
What are the key properties of 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one?
2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 626.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 118351020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).