2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine

C30H31F2N7O2S — CID 155590898

About 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine

2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine (PubChem CID 155590898) has the molecular formula C30H31F2N7O2S and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine
• PubChem CID: 155590898
• Molecular Formula: C30H31F2N7O2S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine
• SMILES: CN.N#Cc1cc(SNCC(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)cc(F)c1F
• InChI: InChI=1S/C29H26F2N6O2S.CH5N/c30-26-12-24(11-20(13-32)28(26)31)40-35-16-27(38)37(23-8-9-25-21(10-23)15-34-36-29(25)39)17-22-7-6-19(14-33-22)18-4-2-1-3-5-18;1-2/h6-12,14-15,18,35H,1-5,16-17H2,(H,36,39);2H2,1H3
• InChIKey: QLRGTIQCADTWHN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 140.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine?

The IUPAC name of 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine (CID 155590898) is 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine.

What is the SMILES notation for 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine?

The canonical SMILES for 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine is CN.N#Cc1cc(SNCC(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)cc(F)c1F.

What is the InChIKey of 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine?

The InChIKey is QLRGTIQCADTWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2S.CH5N/c30-26-12-24(11-20(13-32)28(26)31)40-35-16-27(38)37(23-8-9-25-21(10-23)15-34-36-29(25)39)17-22-7-6-19(14-33-22)18-4-2-1-3-5-18;1-2/h6-12,14-15,18,35H,1-5,16-17H2,(H,36,39);2H2,1H3.

What are the key properties of 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine?

2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine has a molecular weight of 591.69 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine is sourced from PubChem (CID 155590898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).