1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid

C33H39F2N7O5S — CID 86624325

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 86624325) has the molecular formula C33H39F2N7O5S and a molecular weight of 683.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 86624325
• Molecular Formula: C33H39F2N7O5S
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.27
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1
• InChI: InChI=1S/C32H35F2N7O2.CH4O3S/c1-20-9-11-22(12-10-20)41-28(19-26(38-41)32(3,4)5)37-31(43)36-25-13-14-27(35-21(25)2)39-15-17-40(18-16-39)30(42)29-23(33)7-6-8-24(29)34;1-5(2,3)4/h6-14,19H,15-18H2,1-5H3,(H2,36,37,43);1H3,(H,2,3,4)
• InChIKey: PSUILIQEZVQGAM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid (CID 86624325) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The InChIKey is PSUILIQEZVQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2.CH4O3S/c1-20-9-11-22(12-10-20)41-28(19-26(38-41)32(3,4)5)37-31(43)36-25-13-14-27(35-21(25)2)39-15-17-40(18-16-39)30(42)29-23(33)7-6-8-24(29)34;1-5(2,3)4/h6-14,19H,15-18H2,1-5H3,(H2,36,37,43);1H3,(H,2,3,4).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 683.78 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 86624325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).