(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

C28H25ClF3N5S — CID 169188823

IUPAC(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESN/C(=N\C(=N\Sc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1
InChIInChI=1S/C28H25ClF3N5S/c29-22-12-8-19(9-13-22)25-24(18-4-2-1-3-5-18)16-17-37(35-25)27(34-26(33)20-6-7-20)36-38-23-14-10-21(11-15-23)28(30,31)32/h1-5,8-15,20,24H,6-7,16-17H2,(H2,33,34,36)
InChIKeyVFGQKNBJBQWGOF-UHFFFAOYSA-N
MW556.06 g/mol
LogP7.38
Rot. Bonds5

About (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 169188823) has the molecular formula C28H25ClF3N5S and a molecular weight of 556.06 g/mol. Its IUPAC name is (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
PubChem CID169188823
Molecular FormulaC28H25ClF3N5S
Molecular Weight556.06 g/mol
Exact Mass555.15
IUPAC Name(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESN/C(=N\C(=N\Sc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1
InChIInChI=1S/C28H25ClF3N5S/c29-22-12-8-19(9-13-22)25-24(18-4-2-1-3-5-18)16-17-37(35-25)27(34-26(33)20-6-7-20)36-38-23-14-10-21(11-15-23)28(30,31)32/h1-5,8-15,20,24H,6-7,16-17H2,(H2,33,34,36)
InChIKeyVFGQKNBJBQWGOF-UHFFFAOYSA-N
XLogP7.38
TPSA66.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 57.38
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The IUPAC name of (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (CID 169188823) is (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.
What is the SMILES notation for (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The canonical SMILES for (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is N/C(=N\C(=N\Sc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1.
What is the InChIKey of (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The InChIKey is VFGQKNBJBQWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5S/c29-22-12-8-19(9-13-22)25-24(18-4-2-1-3-5-18)16-17-37(35-25)27(34-26(33)20-6-7-20)36-38-23-14-10-21(11-15-23)28(30,31)32/h1-5,8-15,20,24H,6-7,16-17H2,(H2,33,34,36).
What are the key properties of (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 556.06 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 169188823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).