4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide

C28H31F3N6O5S — CID 67412071

About 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide

4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 67412071) has the molecular formula C28H31F3N6O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 67412071
• Molecular Formula: C28H31F3N6O5S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.20
• IUPAC Name: 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCCc1ccc(CNC(=O)[C@H]2CN(c3cc(C)c(C(N)=O)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H31F3N6O5S/c1-3-4-19-5-7-20(8-6-19)16-33-27(39)23-17-36(24-15-18(2)25(26(32)38)35-34-24)13-14-37(23)43(40,41)22-11-9-21(10-12-22)42-28(29,30)31/h5-12,15,23H,3-4,13-14,16-17H2,1-2H3,(H2,32,38)(H,33,39)/t23-/m1/s1
• InChIKey: XLNKZBRXDXPFMS-HSZRJFAPSA-N
• XLogP: 2.93
• TPSA: 147.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide (CID 67412071) is 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(c3cc(C)c(C(N)=O)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is XLNKZBRXDXPFMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31F3N6O5S/c1-3-4-19-5-7-20(8-6-19)16-33-27(39)23-17-36(24-15-18(2)25(26(32)38)35-34-24)13-14-37(23)43(40,41)22-11-9-21(10-12-22)42-28(29,30)31/h5-12,15,23H,3-4,13-14,16-17H2,1-2H3,(H2,32,38)(H,33,39)/t23-/m1/s1.

What are the key properties of 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide?

4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 67412071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).