(NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

C29H38ClF2N7O2S — CID 176792170

About (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

(NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 176792170) has the molecular formula C29H38ClF2N7O2S and a molecular weight of 622.19 g/mol. Its IUPAC name is (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

• Compound Name: (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
• PubChem CID: 176792170
• Molecular Formula: C29H38ClF2N7O2S
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.25
• IUPAC Name: (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
• SMILES: CCCN(CCC)/C(N)=N/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C29H38ClF2N7O2S/c1-3-17-37(18-4-2)27(33)34-28(36-42(40,41)38-20-15-29(31,32)16-21-38)39-19-14-25(22-8-6-5-7-9-22)26(35-39)23-10-12-24(30)13-11-23/h5-13,25H,3-4,14-21H2,1-2H3,(H2,33,34,36)
• InChIKey: RXLUYINDSWKEOW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.19
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The IUPAC name of (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (CID 176792170) is (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

What is the SMILES notation for (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The canonical SMILES for (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is CCCN(CCC)/C(N)=N/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The InChIKey is RXLUYINDSWKEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClF2N7O2S/c1-3-17-37(18-4-2)27(33)34-28(36-42(40,41)38-20-15-29(31,32)16-21-38)39-19-14-25(22-8-6-5-7-9-22)26(35-39)23-10-12-24(30)13-11-23/h5-13,25H,3-4,14-21H2,1-2H3,(H2,33,34,36).

What are the key properties of (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

(NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 622.19 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 176792170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).