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

C30H24F4N6S — CID 169188797

IUPAC(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-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(F)cc2)=N1)c1ccccn1
InChIInChI=1S/C30H24F4N6S/c31-23-13-9-21(10-14-23)27-25(20-6-2-1-3-7-20)17-19-40(38-27)29(37-28(35)26-8-4-5-18-36-26)39-41-24-15-11-22(12-16-24)30(32,33)34/h1-16,18,25H,17,19H2,(H2,35,37,39)
InChIKeyGKCOKGYUOIEKTO-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.90
Rot. Bonds5

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

(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 169188797) has the molecular formula C30H24F4N6S and a molecular weight of 576.62 g/mol. Its IUPAC name is (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
PubChem CID169188797
Molecular FormulaC30H24F4N6S
Molecular Weight576.62 g/mol
Exact Mass576.17
IUPAC Name(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-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(F)cc2)=N1)c1ccccn1
InChIInChI=1S/C30H24F4N6S/c31-23-13-9-21(10-14-23)27-25(20-6-2-1-3-7-20)17-19-40(38-27)29(37-28(35)26-8-4-5-18-36-26)39-41-24-15-11-22(12-16-24)30(32,33)34/h1-16,18,25H,17,19H2,(H2,35,37,39)
InChIKeyGKCOKGYUOIEKTO-UHFFFAOYSA-N
XLogP6.90
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The IUPAC name of (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) is (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.
What is the SMILES notation for (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The canonical SMILES for (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-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(F)cc2)=N1)c1ccccn1.
What is the InChIKey of (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The InChIKey is GKCOKGYUOIEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6S/c31-23-13-9-21(10-14-23)27-25(20-6-2-1-3-7-20)17-19-40(38-27)29(37-28(35)26-8-4-5-18-36-26)39-41-24-15-11-22(12-16-24)30(32,33)34/h1-16,18,25H,17,19H2,(H2,35,37,39).
What are the key properties of (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 576.62 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 169188797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).