N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide

C27H26F3N5O4S — CID 145149291

About N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide

N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide (PubChem CID 145149291) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide.

Molecular Properties

• Compound Name: N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide
• PubChem CID: 145149291
• Molecular Formula: C27H26F3N5O4S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide
• SMILES: C/C=C\C1=C(N(C=O)c2cc(F)c(-c3cccc(C(F)F)c3)cc2OC)CCN(S(=O)(=O)Nc2cccnn2)C1
• InChI: InChI=1S/C27H26F3N5O4S/c1-3-6-20-16-34(40(37,38)33-26-9-5-11-31-32-26)12-10-23(20)35(17-36)24-15-22(28)21(14-25(24)39-2)18-7-4-8-19(13-18)27(29)30/h3-9,11,13-15,17,27H,10,12,16H2,1-2H3,(H,32,33)/b6-3-
• InChIKey: PXUWKFXXYXWPNG-UTCJRWHESA-N
• XLogP: 5.08
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide?

The IUPAC name of N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide (CID 145149291) is N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide.

What is the SMILES notation for N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide?

The canonical SMILES for N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide is C/C=C\C1=C(N(C=O)c2cc(F)c(-c3cccc(C(F)F)c3)cc2OC)CCN(S(=O)(=O)Nc2cccnn2)C1.

What is the InChIKey of N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide?

The InChIKey is PXUWKFXXYXWPNG-UTCJRWHESA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-3-6-20-16-34(40(37,38)33-26-9-5-11-31-32-26)12-10-23(20)35(17-36)24-15-22(28)21(14-25(24)39-2)18-7-4-8-19(13-18)27(29)30/h3-9,11,13-15,17,27H,10,12,16H2,1-2H3,(H,32,33)/b6-3-.

What are the key properties of N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide?

N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide has a molecular weight of 573.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-N-[5-[(Z)-prop-1-enyl]-1-(pyridazin-3-ylsulfamoyl)-3,6-dihydro-2H-pyridin-4-yl]formamide is sourced from PubChem (CID 145149291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).