N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

C29H29F4N5O2S — CID 174060520

IUPACN-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESCC(C)(C)C(N)=NC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C29H29F4N5O2S/c1-28(2,3)26(34)35-27(37-41(39,40)23-15-11-21(12-16-23)29(31,32)33)38-18-17-24(19-7-5-4-6-8-19)25(36-38)20-9-13-22(30)14-10-20/h4-16,24H,17-18H2,1-3H3,(H2,34,35,37)
InChIKeyOSQFRIRMABKPSP-UHFFFAOYSA-N
MW587.64 g/mol
LogP6.19
Rot. Bonds4

About N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 174060520) has the molecular formula C29H29F4N5O2S and a molecular weight of 587.64 g/mol. Its IUPAC name is N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

Compound NameN-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
PubChem CID174060520
Molecular FormulaC29H29F4N5O2S
Molecular Weight587.64 g/mol
Exact Mass587.20
IUPAC NameN-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESCC(C)(C)C(N)=NC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C29H29F4N5O2S/c1-28(2,3)26(34)35-27(37-41(39,40)23-15-11-21(12-16-23)29(31,32)33)38-18-17-24(19-7-5-4-6-8-19)25(36-38)20-9-13-22(30)14-10-20/h4-16,24H,17-18H2,1-3H3,(H2,34,35,37)
InChIKeyOSQFRIRMABKPSP-UHFFFAOYSA-N
XLogP6.19
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 169188923
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 174115309
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
CID 174115425
methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
CID 174115440
N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 176623277
6-(4-fluorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 134116944
(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 169188797
CID 166135599
CID 166135599
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 175679553
(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 176847757
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11213881
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
CID 169188935

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The IUPAC name of N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (CID 174060520) is N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.
What is the SMILES notation for N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The canonical SMILES for N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is CC(C)(C)C(N)=NC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The InChIKey is OSQFRIRMABKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O2S/c1-28(2,3)26(34)35-27(37-41(39,40)23-15-11-21(12-16-23)29(31,32)33)38-18-17-24(19-7-5-4-6-8-19)25(36-38)20-9-13-22(30)14-10-20/h4-16,24H,17-18H2,1-3H3,(H2,34,35,37).
What are the key properties of N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 587.64 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 174060520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).