N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide

C31H33F3N4O6S — CID 123598777

About N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide

N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide (PubChem CID 123598777) has the molecular formula C31H33F3N4O6S and a molecular weight of 646.69 g/mol. Its IUPAC name is N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
• PubChem CID: 123598777
• Molecular Formula: C31H33F3N4O6S
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.21
• IUPAC Name: N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
• SMILES: CC(C)c1ccc(C(=O)C2=C(OC(C)(C)C)C(=O)N(c3ccc(CNS(C)(=O)=O)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H33F3N4O6S/c1-18(2)19-7-9-21(10-8-19)27(39)25-26(20-11-14-23(15-12-20)43-31(32,33)34)38(29(40)28(25)44-30(3,4)5)24-16-13-22(36-37-24)17-35-45(6,41)42/h7-16,18,26,35H,17H2,1-6H3
• InChIKey: SYPXGHHHCVCHBN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide (CID 123598777) is N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide is CC(C)c1ccc(C(=O)C2=C(OC(C)(C)C)C(=O)N(c3ccc(CNS(C)(=O)=O)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?

The InChIKey is SYPXGHHHCVCHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O6S/c1-18(2)19-7-9-21(10-8-19)27(39)25-26(20-11-14-23(15-12-20)43-31(32,33)34)38(29(40)28(25)44-30(3,4)5)24-16-13-22(36-37-24)17-35-45(6,41)42/h7-16,18,26,35H,17H2,1-6H3.

What are the key properties of N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?

N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide has a molecular weight of 646.69 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123598777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).