N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

About N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (PubChem CID 174052864) has the molecular formula C25H28ClF2N7O3S and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name	N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
PubChem CID	174052864
Molecular Formula	C25H28ClF2N7O3S
Molecular Weight	580.06 g/mol
Exact Mass	579.16
IUPAC Name	N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
SMILES	CC(=O)NC(N)=NC(=NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChI	InChI=1S/C25H28ClF2N7O3S/c1-17(36)30-23(29)31-24(33-39(37,38)34-15-12-25(27,28)13-16-34)35-14-11-21(18-5-3-2-4-6-18)22(32-35)19-7-9-20(26)10-8-19/h2-10,21H,11-16H2,1H3,(H3,29,30,31,33,36)
InChIKey	DCFACPSKQJMHPZ-UHFFFAOYSA-N
XLogP	3.32
TPSA	132.82 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The IUPAC name of N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (CID 174052864) is N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.

What is the SMILES notation for N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The canonical SMILES for N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is CC(=O)NC(N)=NC(=NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The InChIKey is DCFACPSKQJMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N7O3S/c1-17(36)30-23(29)31-24(33-39(37,38)34-15-12-25(27,28)13-16-34)35-14-11-21(18-5-3-2-4-6-18)22(32-35)19-7-9-20(26)10-8-19/h2-10,21H,11-16H2,1H3,(H3,29,30,31,33,36).

What are the key properties of N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide has a molecular weight of 580.06 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is sourced from PubChem (CID 174052864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).