2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide

C20H22F2N6OS — CID 122323845

IUPAC2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
SMILESCc1nn(-c2ccc(NCCNC(=O)c3ccccc3SC(F)F)nn2)c(C)c1C
InChIInChI=1S/C20H22F2N6OS/c1-12-13(2)27-28(14(12)3)18-9-8-17(25-26-18)23-10-11-24-19(29)15-6-4-5-7-16(15)30-20(21)22/h4-9,20H,10-11H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyZSPVCNUPWBFKJR-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.74
Rot. Bonds8

About 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide

2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide (PubChem CID 122323845) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
PubChem CID122323845
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
SMILESCc1nn(-c2ccc(NCCNC(=O)c3ccccc3SC(F)F)nn2)c(C)c1C
InChIInChI=1S/C20H22F2N6OS/c1-12-13(2)27-28(14(12)3)18-9-8-17(25-26-18)23-10-11-24-19(29)15-6-4-5-7-16(15)30-20(21)22/h4-9,20H,10-11H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyZSPVCNUPWBFKJR-UHFFFAOYSA-N
XLogP3.74
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122324014
4-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323625
1,3,5-trimethyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrazole-4-carboxamide
CID 122323865
2-(2-fluorophenoxy)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122323796
3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 122323629
(E)-3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323633
3-(dimethylamino)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323826
4-propyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiadiazole-5-carboxamide
CID 122323766
1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122324002
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122323835
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323904

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide (CID 122323845) is 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide is Cc1nn(-c2ccc(NCCNC(=O)c3ccccc3SC(F)F)nn2)c(C)c1C.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?
The InChIKey is ZSPVCNUPWBFKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-12-13(2)27-28(14(12)3)18-9-8-17(25-26-18)23-10-11-24-19(29)15-6-4-5-7-16(15)30-20(21)22/h4-9,20H,10-11H2,1-3H3,(H,23,25)(H,24,29).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?
2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122323845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).